drug discovery


Summary: The process of finding chemicals for potential therapeutic use.

Top Publications

  1. Shiragami M. Greeting and General Statement by the Organizer. Yakugaku Zasshi. 2017;137:423-426 pubmed publisher
    ..These issues will then be discussed with the audience. The organizers hope that the symposium will provide an opportunity to deepen our understanding of regulatory science and enhance education in it. ..
  2. Tang J, Jones S, Jeffrey J, Miranda S, Galardi C, Irlbeck D, et al. Discovery of a novel and potent class of anti-HIV-1 maturation inhibitors with improved virology profile against gag polymorphisms. Bioorg Med Chem Lett. 2017;27:2689-2694 pubmed publisher
    ..The data disclosed here also demonstrated that the new ?-keto amide GSK8999 has a mechanism of action consistent with inhibition of the proteolytic cleavage of CA-SP1. ..
  3. Sellamuthu S, Singh M, Kumar A, Singh S. Type-II NADH Dehydrogenase (NDH-2): a promising therapeutic target for antitubercular and antibacterial drug discovery. Expert Opin Ther Targets. 2017;21:559-570 pubmed publisher
    ..Thus, it is highly desirable to optimize phenothiazine class of compounds for the development of next generation anti-TB drugs. ..
  4. Adachi R, Okada K, Skene R, Ogawa K, Miwa M, Tsuchinaga K, et al. Discovery of a novel prolyl-tRNA synthetase inhibitor and elucidation of its binding mode to the ATP site in complex with l-proline. Biochem Biophys Res Commun. 2017;488:393-399 pubmed publisher
    ..This inhibitor was effective in a cellular context. Thus, the series of PRS inhibitors are considered to be applicable to further development with differentiation from preceding halofuginone. ..
  5. Endoh T, Sugimoto N. Conformational Dynamics of mRNA in Gene Expression as New Pharmaceutical Target. Chem Rec. 2017;17:817-832 pubmed publisher
  6. Chakka N, Andrews K, Berry L, Bregman H, Gunaydin H, Huang L, et al. Applications of parallel synthetic lead hopping and pharmacophore-based virtual screening in the discovery of efficient glycine receptor potentiators. Eur J Med Chem. 2017;137:63-75 pubmed publisher
  7. Zhou P, Huang L, Zhou J, Jiang B, Zhao Y, Deng X, et al. Discovery of novel 4(1H)-quinolone derivatives as potential antiproliferative and apoptosis inducing agents. Bioorg Med Chem Lett. 2017;27:4185-4189 pubmed publisher
    ..0?M. Annexin V/FITC-PI assay showed that compound 7e induced apoptosis in HepG2 cells with a dose-dependent manner. Western blotting analysis indicated that compound 7e induced cell cycle arrest in G2/M phase by p53-depedent pathway. ..
  8. Varela J, Lammoglia Cobo M, Pawar S, Yadav V. Cheminformatic Analysis of Antimalarial Chemical Space Illuminates Therapeutic Mechanisms and Offers Strategies for Therapy Development. J Chem Inf Model. 2017;57:2119-2131 pubmed publisher
    ..This structural convergence can potentially be exploited for future drug discovery by incorporating it into bioinformatics workflows that are typically employed for solving problems in ..
  9. Shagufta -, Ahmad I, Panda G. Quest for steroidomimetics: Amino acids derived steroidal and nonsteroidal architectures. Eur J Med Chem. 2017;133:139-151 pubmed publisher
    ..These benzofused, amino acid-derived steroidal and nonsteroidal molecules had promising biological activity in hormonal related disorders. ..

More Information

Publications114 found, 100 shown here

  1. Beesoo R, Bhagooli R, Neergheen Bhujun V, Li W, Kagansky A, Bahorun T. Antibacterial and antibiotic potentiating activities of tropical marine sponge extracts. Comp Biochem Physiol C Toxicol Pharmacol. 2017;196:81-90 pubmed publisher
    ..Although ample studies have investigated sponges for their bioactive metabolites with promising prospects in drug discovery, the potentiating effects of sponge extracts on antibiotics still remains to be expounded...
  2. Differding E. The Drug Discovery and Development Industry in India-Two Decades of Proprietary Small-Molecule R&D. ChemMedChem. 2017;12:786-818 pubmed publisher
    This review provides a comprehensive survey of proprietary drug discovery and development efforts performed by Indian companies between 1994 and mid-2016...
  3. Zheng Y, Tice C, Singh S. Conformational control in structure-based drug design. Bioorg Med Chem Lett. 2017;27:2825-2837 pubmed publisher
    ..The main purpose is to highlight some intriguing conformational features that can be applied to other drug discovery programs.
  4. Nittinger E, Inhester T, Bietz S, Meyder A, Schomburg K, Lange G, et al. Large-Scale Analysis of Hydrogen Bond Interaction Patterns in Protein-Ligand Interfaces. J Med Chem. 2017;60:4245-4257 pubmed publisher
    ..On the basis of these results, we derived interaction geometries to improve current computational models. It is expected that these observations will be useful in designing new chemical structures for biological applications. ..
  5. Llewellyn K, Nalbandian A, Weiss L, Chang I, Yu H, Khatib B, et al. Myogenic differentiation of VCP disease-induced pluripotent stem cells: A novel platform for drug discovery. PLoS ONE. 2017;12:e0176919 pubmed publisher
    ..Our results illustrate that hiPSC technology provide a useful platform for a rapid drug discovery and hence constitutes a bridge between clinical and bench research in VCP and related diseases.
  6. Papadimitriou L, Butler J. "Fast Track" Development and Approval Process for Heart Failure Therapeutics. Clin Pharmacol Ther. 2017;102:184-186 pubmed publisher
    ..The US Food and Drug Administration (FDA) has already established mechanisms facilitating the latter, but further guidance to enhance and expedite the process holds promise to further improve patient outcomes. ..
  7. Li Z, Liu C, Xu X, Qiu Q, Su X, Dai Y, et al. Discovery of phenylsulfonyl acetic acid derivatives with improved efficacy and safety as potent free fatty acid receptor 1 agonists for the treatment of type 2 diabetes. Eur J Med Chem. 2017;138:458-479 pubmed publisher
    ..Compared to the high risk of TAK-875 induced liver toxicity, there was no significant adverse effects such as hepatic and renal toxicity were observed in the chronic toxicity studies of compound 20 even at the higher dose. ..
  8. Roth B, Irwin J, Shoichet B. Discovery of new GPCR ligands to illuminate new biology. Nat Chem Biol. 2017;13:1143-1151 pubmed publisher
    ..The ligands that emerge are often chemically novel, which can lead to new biological effects...
  9. Liu Z, Ma S. Recent Advances in Synthetic ?-Glucosidase Inhibitors. ChemMedChem. 2017;12:819-829 pubmed publisher
    ..Beyond that, some enlightening strategies for the synthesis of relevant compounds are highlighted. ..
  10. Aqueveque P, Cespedes C, Kubo I, Seigler D, Sterner O. The impact of Andean Patagonian mycoflora in the search for new lead molecules. Ann N Y Acad Sci. 2017;1401:5-18 pubmed publisher
    ..We argue that the richness of fungal biodiversity in this region offers an interesting source for the discovery of bioactive molecules for the basic and applied sciences. ..
  11. Rudling A, Gustafsson R, Almlöf I, Homan E, Scobie M, Warpman Berglund U, et al. Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space. J Med Chem. 2017;60:8160-8169 pubmed publisher
    ..Although fragment-based drug discovery benefits immensely from access to atomic-resolution information, structure-based virtual screening has rarely ..
  12. Gunsaru B, Burgess S, Morrill W, Kelly J, Shomloo S, Smilkstein M, et al. Simplified Reversed Chloroquines To Overcome Malaria Resistance to Quinoline-Based Drugs. Antimicrob Agents Chemother. 2017;61: pubmed publisher
  13. Groom C, Cole J. The use of small-molecule structures to complement protein-ligand crystal structures in drug discovery. Acta Crystallogr D Struct Biol. 2017;73:240-245 pubmed publisher
    ..This article provides examples of how small-molecule crystal structures have been used to complement those of protein-ligand complexes to address challenges ranging from affinity, selectivity and bioavailability though to solubility. ..
  14. Flick A, Ding H, Leverett C, Kyne R, Liu K, Fink S, et al. Synthetic Approaches to the New Drugs Approved During 2015. J Med Chem. 2017;60:6480-6515 pubmed publisher
    ..This annual review describes the most likely process-scale synthetic approaches to 29 new chemical entities (NCEs) that were approved for the first time in 2015. ..
  15. Rosa A, Atzeri A, Nieddu M, Appendino G. New insights into the antioxidant activity and cytotoxicity of arzanol and effect of methylation on its biological properties. Chem Phys Lipids. 2017;205:55-64 pubmed publisher
    ..Taken together, our results qualify Arz as a lead structure for further in vivo investigation of its pharmacological potential. ..
  16. Carrara L, Lavezzi S, Borella E, De Nicolao G, Magni P, Poggesi I. Current mathematical models for cancer drug discovery. Expert Opin Drug Discov. 2017;12:785-799 pubmed publisher
    ..often sparse, limited, and less-than-optimally designed experiments performed in the early phases of oncology drug discovery. Whilst empirical methodologies may be enough for screening and ranking candidate drugs, modeling approaches ..
  17. Worthington P, Drake K, Li Z, Napper A, Pochan D, Langhans S. Beta-hairpin hydrogels as scaffolds for high-throughput drug discovery in three-dimensional cell culture. Anal Biochem. 2017;535:25-34 pubmed publisher
    Automated cell-based high-throughput screening (HTS) is a powerful tool in drug discovery, and it is increasingly being recognized that three-dimensional (3D) models, which more closely mimic in vivo-like conditions, are desirable ..
  18. Kingwell K. European Lead Factory hits its stride. Nat Rev Drug Discov. 2016;15:221-2 pubmed publisher
  19. Gao Y, Ye D, Zhou W, Chu Y. The discovery of novel benzothiazinones as highly selective non-ATP competitive glycogen synthase kinase 3? inhibitors for the treatment of ovarian cancer. Eur J Med Chem. 2017;135:370-381 pubmed publisher
  20. Huber S, Casagrande F, Hug M, Wang L, Heine P, Kummer L, et al. SPR-based fragment screening with neurotensin receptor 1 generates novel small molecule ligands. PLoS ONE. 2017;12:e0175842 pubmed publisher
  21. Miller M, Weissleder R. Imaging of anticancer drug action in single cells. Nat Rev Cancer. 2017;17:399-414 pubmed publisher
    ..This Review summarizes developments in the imaging of in vivo anticancer drug action, with a focus on microscopy approaches at the single-cell level and translational lessons for the clinic. ..
  22. Ozkaya N, Dogan A, Abdel Wahab O. Identification and Targeting of Kinase Alterations in Histiocytic Neoplasms. Hematol Oncol Clin North Am. 2017;31:705-719 pubmed publisher
    ..These findings suggest that a personalized approach in which patient-specific alterations are identified and targeted may be a critically important therapeutic approach. ..
  23. Fan C, Huang Y. Identification of novel potential scaffold for class I HDACs inhibition: An in-silico protocol based on virtual screening, molecular dynamics, mathematical analysis and machine learning. Biochem Biophys Res Commun. 2017;491:800-806 pubmed publisher
    ..Biological assay results demonstrated that two of them exhibited HDAC-inhibitory activity and are thus considerable for structure modification to further improve their bio-activity. ..
  24. Vassal G, Kearns P, Blanc P, Scobie N, Heenen D, Pearson A. Orphan Drug Regulation: A missed opportunity for children and adolescents with cancer. Eur J Cancer. 2017;84:149-158 pubmed publisher
    ..Major delays and waivers occurred through the application of the Paediatric Medicines Regulation. The European regulatory environment needs to be improved to accelerate innovation for children and adolescents dying of cancer. ..
  25. Balasegaram M, Kolb P, McKew J, Menon J, Olliaro P, SABLINSKI T, et al. An open source pharma roadmap. PLoS Med. 2017;14:e1002276 pubmed publisher
    ..In an Essay, Matthew Todd and colleagues discuss an open source approach to drug development. ..
  26. Gut P, Reischauer S, Stainier D, Arnaout R. LITTLE FISH, BIG DATA: ZEBRAFISH AS A MODEL FOR CARDIOVASCULAR AND METABOLIC DISEASE. Physiol Rev. 2017;97:889-938 pubmed publisher
    ..Animal models of human disease are cornerstones of drug discovery as they allow identification of novel pharmacological targets by linking gene function with pathogenesis...
  27. Cichonska A, Ravikumar B, Parri E, Timonen S, Pahikkala T, Airola A, et al. Computational-experimental approach to drug-target interaction mapping: A case study on kinase inhibitors. PLoS Comput Biol. 2017;13:e1005678 pubmed publisher
    ..model predictions lack direct experimental validation in the laboratory, making their practical benefits for drug discovery or repurposing applications largely unknown...
  28. Meyer R. Commentary on R&D Trends Away from General Medicine/Cardiovascular Drugs: Can the FDA Help Reverse the Trend?. Clin Pharmacol Ther. 2017;102:186-188 pubmed publisher
    ..Yet, despite the drop in CVD morbidity and mortality, CVDs remain a leading cause of morbidity and mortality in the United States and, therefore, a large area of unmet medical need. ..
  29. Hawkins P. Conformation Generation: The State of the Art. J Chem Inf Model. 2017;57:1747-1756 pubmed publisher
    ..of conformations for small molecules is a problem of continuing interest in cheminformatics and computational drug discovery. This review will present an overview of methods used to sample conformational space, focusing on those ..
  30. Ribich S, Harvey D, Copeland R. Drug Discovery and Chemical Biology of Cancer Epigenetics. Cell Chem Biol. 2017;24:1120-1147 pubmed publisher
    ..Additionally, we highlight the CMPs for which potent inhibitors have not been developed and additional research focus should be dedicated. ..
  31. Wang T, Yuan X, Wu M, Lin J, Yang L. The advancement of multidimensional QSAR for novel drug discovery - where are we headed?. Expert Opin Drug Discov. 2017;12:769-784 pubmed publisher
    ..g. lead optimization and predictive risk assessment), QSAR should be used more widely as a routine method in other emerging research fields including the modeling of nanoparticles(NPs), mixture toxicity and peptides. ..
  32. Treiber A, de Kanter R, Roch C, Gatfield J, Boss C, von Raumer M, et al. The Use of Physiology-Based Pharmacokinetic and Pharmacodynamic Modeling in the Discovery of the Dual Orexin Receptor Antagonist ACT-541468. J Pharmacol Exp Ther. 2017;362:489-503 pubmed publisher
    The identification of new sleep drugs poses particular challenges in drug discovery owing to disease-specific requirements such as rapid onset of action, sleep maintenance throughout major parts of the night, and absence of residual next-..
  33. Corte J, Yang W, Fang T, Wang Y, Osuna H, Lai A, et al. Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg Med Chem Lett. 2017;27:3833-3839 pubmed publisher
    ..Replacement of the chlorophenyltetrazole cinnamide P1 in these optimized macrocycles reduced the polar surface area and improved the oral bioavailability for the series, albeit at the cost of a decrease in potency. ..
  34. Fu D, Song J, Hou Y, Zhao R, Li J, Mao R, et al. Discovery of 5,6-diaryl-1,2,4-triazines hybrids as potential apoptosis inducers. Eur J Med Chem. 2017;138:1076-1088 pubmed publisher
    ..It was the first time, to our knowledge, that 5,6-diaryl-1,2,4-triazines bearing a 1,2,3-triazole linker were used as potential apoptosis inducers. ..
  35. Liu Z, Wang P, Chen H, Wold E, Tian B, Brasier A, et al. Drug Discovery Targeting Bromodomain-Containing Protein 4. J Med Chem. 2017;60:4533-4558 pubmed publisher
    ..Herein, we summarize the advances in drug discovery and development of BRD4 inhibitors by focusing on their chemotypes, in vitro and in vivo activity, selectivity,..
  36. Pierce R, MacDougall J, Leurs R, Costi M. The Future of Drug Development for Neglected Tropical Diseases: How the European Commission Can Continue to Make a Difference. Trends Parasitol. 2017;33:581-583 pubmed publisher
  37. Byrne Nash R, Lucero D, Osbaugh N, Melander R, Melander C, Feldheim D. Probing the Mechanism of LAL-32, a Gold Nanoparticle-Based Antibiotic Discovered through Small Molecule Variable Ligand Display. Bioconjug Chem. 2017;28:1807-1810 pubmed publisher
  38. Huang B, Wang X, Liu X, Chen Z, Li W, Sun S, et al. Discovery of novel DAPY-IAS hybrid derivatives as potential HIV-1 inhibitors using molecular hybridization based on crystallographic overlays. Bioorg Med Chem. 2017;25:4397-4406 pubmed publisher
    ..Preliminary structure-activity relationships (SARs), structure-cytotoxicity relationships, molecular modeling studies, and in silico calculation of physicochemical properties of these new inhibitors were also discussed. ..
  39. Jackson K, Nahata M. Rising Cost of Anticancer Medications in the United States. Ann Pharmacother. 2017;51:706-710 pubmed publisher
    ..Drug cost may play a substantial role in making treatment choices. Multiple factors leading to high prices and some potential solutions to lower them have been highlighted. ..
  40. Flippot R, Massard C, Auclin E, Azria D, Bourien H, Rochigneux P, et al. [The breakthrough of personalized medicine, new hopes and new challenges]. Bull Cancer. 2017;104:735-743 pubmed publisher
    ..Breaking through those boundaries might lead to a true precision medicine in oncology, which implementation in clinical routine is now expected by patients and physicians. ..
  41. Sarpatwari A, Avorn J, Kesselheim A. State Initiatives to Control Medication Costs--Can Transparency Legislation Help?. N Engl J Med. 2016;374:2301-4 pubmed publisher
  42. Sanders J, Beshore D, Culberson J, Fells J, Imbriglio J, Gunaydin H, et al. Informing the Selection of Screening Hit Series with in Silico Absorption, Distribution, Metabolism, Excretion, and Toxicity Profiles. J Med Chem. 2017;60:6771-6780 pubmed publisher
    ..Accordingly, these in silico data can direct ADMET experimentation and profoundly impact the progression of hit series. Several prospective examples are presented to substantiate the value of this approach. ..
  43. Olziersky A, Labidi Galy S. Clinical Development of Anti-mitotic Drugs in Cancer. Adv Exp Med Biol. 2017;1002:125-152 pubmed publisher
    ..Here, we review the current knowledge of mitosis targeting agents that have been tested so far in the clinics. ..
  44. Andersen R. Sponging off nature for new drug leads. Biochem Pharmacol. 2017;139:3-14 pubmed publisher
    ..This review recounts the scientific stories behind the discovery and development of these four drug candidates; IPL576,092, HTI-286 (Taltobulin), EPI-506 (Ralaniten acetate), and AQX-1125. ..
  45. Sekimizu K. The Usefulness of Silkworms as a Model Animal for Evaluating the Effectiveness of Medicine and Food. Yakugaku Zasshi. 2017;137:551-562 pubmed publisher
    ..I think the limiting step of drug discovery is the process of evaluating the therapeutic effects of candidate drugs...
  46. Wang S, Peng J. Network-assisted target identification for haploinsufficiency and homozygous profiling screens. PLoS Comput Biol. 2017;13:e1005553 pubmed publisher
    Chemical genomic screens have recently emerged as a systematic approach to drug discovery on a genome-wide scale...
  47. Abaci H, Guo Z, Doucet Y, Jackow J, Christiano A. Next generation human skin constructs as advanced tools for drug development. Exp Biol Med (Maywood). 2017;242:1657-1668 pubmed publisher
    ..of biomimetic in vitro human skin models with these physiological functions provides a new tool for drug discovery, disease modeling, regenerative medicine and basic research for skin biology...
  48. Rais R, Vávra J, Tichy T, Dash R, Gadiano A, Tenora L, et al. Discovery of a para-Acetoxy-benzyl Ester Prodrug of a Hydroxamate-Based Glutamate Carboxypeptidase II Inhibitor as Oral Therapy for Neuropathic Pain. J Med Chem. 2017;60:7799-7809 pubmed publisher
    ..At oral daily dose-equivalent of 3 mg/kg, 12 exhibited analgesic efficacy comparable to dose of 10 mg/kg of 1 in the rat chronic constrictive injury model of neuropathic pain. ..
  49. Song K, Liu X, Huang W, Lu S, Shen Q, Zhang L, et al. Improved Method for the Identification and Validation of Allosteric Sites. J Chem Inf Model. 2017;57:2358-2363 pubmed publisher
    ..Targeting allosteric sites, a novel tactic in drug discovery, has garnered much attention in the scientific community, and the identification of allosteric sites has ..
  50. Ajorloo F, Vaezi M, Saadat A, Safaee S, Gharib B, Ghanei M, et al. A systems medicine approach for finding target proteins affecting treatment outcomes in patients with non-Hodgkin lymphoma. PLoS ONE. 2017;12:e0183969 pubmed publisher
    ..As the findings demonstrated, PR- and PS-specific proteins in this study can be promising therapeutic targets in future studies. ..
  51. Prowell T, Theoret M, Pazdur R. Seamless Oncology-Drug Development. N Engl J Med. 2016;374:2001-3 pubmed publisher
  52. Song T, Yang Y, Zhou Y, Wei H, Peng J. GPR120: a critical role in adipogenesis, inflammation, and energy metabolism in adipose tissue. Cell Mol Life Sci. 2017;74:2723-2733 pubmed publisher
  53. Zhang Y, Spedding M, Wainwright C, Schini Kerth V, Bermano G. Joint ICMAN and IUPHAR natural products section meeting. Aberdeen UK 27-29th September 2017. Biochem Pharmacol. 2017;139:1-2 pubmed publisher
    ..Contained in this issue are reviews prepared by conference participants as well as abstracts describing oral and poster presentations. ..
  54. Halstead S. Achieving safe, effective, and durable Zika virus vaccines: lessons from dengue. Lancet Infect Dis. 2017;17:e378-e382 pubmed publisher
    ..T-cell immunity might be an essential component of safe, efficacious, and durable Zika virus vaccines. ..
  55. Williams S, McDermott U. The Pursuit of Therapeutic Biomarkers with High-Throughput Cancer Cell Drug Screens. Cell Chem Biol. 2017;24:1066-1074 pubmed publisher
  56. Genthe J, Min J, Farmer D, Shelat A, Grenet J, Lin W, et al. Ventromorphins: A New Class of Small Molecule Activators of the Canonical BMP Signaling Pathway. ACS Chem Biol. 2017;12:2436-2447 pubmed publisher
  57. Wang Z, Shi X, Zhang H, Yu L, Cheng Y, Zhang H, et al. Discovery of cycloalkyl-fused N-thiazol-2-yl-benzamides as tissue non-specific glucokinase activators: Design, synthesis, and biological evaluation. Eur J Med Chem. 2017;139:128-152 pubmed publisher
    ..Moreover, acute treatment of compound 72 did not induce hypoglycemia in C57BL/6J mice even at 200 mg/kg via oral administration. ..
  58. Boggu P, Venkateswararao E, Manickam M, Kim Y, Jung S. Discovery of novel 3-(hydroxyalkoxy)-2-alkylchromen-4-one analogs as interleukin-5 inhibitors. Eur J Med Chem. 2017;139:290-304 pubmed publisher
    ..Moreover, the conformational restrictor (isopropyl, cyclohexyl group) at position 2 is much more favorable for the formation of effective conformer of side chain with hydrogen bonding donor property of these chromen-4-one analogs. ..
  59. Ma L, Demin K, Kolesnikova T, Khatsko S, Zhu X, Yuan X, et al. Animal inflammation-based models of depression and their application to drug discovery. Expert Opin Drug Discov. 2017;12:995-1009 pubmed publisher
    ..emerging role of neuro-immune interactions in affective pathogenesis, which can become useful targets for CNS drug discovery, including modulating neuroinflammatory pathways to alleviate affective pathogenesis...
  60. Makau J, Watanabe K, Ishikawa T, Mizuta S, Hamada T, Kobayashi N, et al. Identification of small molecule inhibitors for influenza a virus using in silico and in vitro approaches. PLoS ONE. 2017;12:e0173582 pubmed publisher
    ..In this study, we aimed to identify new inhibitors of the NP using a structure-based drug discovery algorithm, named Nagasaki University Docking Engine (NUDE), which has been established especially for the ..
  61. Bongarzone S, Savickas V, Luzi F, Gee A. Targeting the Receptor for Advanced Glycation Endproducts (RAGE): A Medicinal Chemistry Perspective. J Med Chem. 2017;60:7213-7232 pubmed publisher
  62. Hendriks H, Govaerts A, Fichtner I, Burtles S, Westwell A, Peters G. Pharmacologically directed strategies in academic anticancer drug discovery based on the European NCI compounds initiative. Br J Cancer. 2017;117:195-202 pubmed publisher
    ..lessons learned and many of the principles outlined in the paper can easily be applied to current and future drug discovery and development programmes...
  63. Pinho P, Kalayanov G, Westerlind H, Rosenquist A, Wähling H, Sund C, et al. Discovery of ?-d-2'-deoxy-2'-dichlorouridine nucleotide prodrugs as potent inhibitors of hepatitis C virus replication. Bioorg Med Chem Lett. 2017;27:3468-3471 pubmed publisher
    ..This occurs, not only in vitro in cell lines, but also in vivo upon oral dosing to dogs. ..
  64. Caldwell G, Leo G. Can Untargeted Metabolomics Be Utilized in Drug Discovery/Development?. Curr Top Med Chem. 2017;17:2716-2739 pubmed publisher
    ..the practical decision-making value of untargeted metabolomics for the advancement of drug candidates in drug discovery/development including potentially identifying and validating novel therapeutic targets, creating alternative ..
  65. Laurella L, Cerny N, Bivona A, Sánchez Alberti A, Giberti G, Malchiodi E, et al. Assessment of sesquiterpene lactones isolated from Mikania plants species for their potential efficacy against Trypanosoma cruzi and Leishmania sp. PLoS Negl Trop Dis. 2017;11:e0005929 pubmed publisher
    ..cruzi infection, 70% of deoxymikanolide-treated mice survived. We also observed that this compound increased TNF-? and IL-12 production by macrophages, which could contribute to control T. cruzi infection. ..
  66. Theron A, Roth R, Hoppe H, Parkinson C, van der Westhuyzen C, Stoychev S, et al. Differential inhibition of adenylylated and deadenylylated forms of M. tuberculosis glutamine synthetase as a drug discovery platform. PLoS ONE. 2017;12:e0185068 pubmed publisher
    ..tuberculosis in the BACTEC 460TB™ assay as well as the intracellular inhibition of M. tuberculosis in a mouse bone-marrow derived macrophage assay...
  67. Chen R, Zhou J, Qin L, Chen Y, Huang Y, Liu H, et al. A Fusion Protein of the p53 Transaction Domain and the p53-Binding Domain of the Oncoprotein MdmX as an Efficient System for High-Throughput Screening of MdmX Inhibitors. Biochemistry. 2017;56:3273-3282 pubmed publisher
    ..The strategy described in this work should be applicable for other protein targets to accelerate drug discovery.
  68. Anan K, Masui M, Hara S, Ohara M, Kume M, Yamamoto S, et al. Discovery of orally bioavailable cyclohexanol-based NR2B-selective NMDA receptor antagonists with analgesic activity utilizing a scaffold hopping approach. Bioorg Med Chem Lett. 2017;27:4194-4198 pubmed publisher
  69. Mukherjee P, Bentzien J, Bosanac T, Mao W, Burke M, Muegge I. Kinase Crystal Miner: A Powerful Approach to Repurposing 3D Hinge Binding Fragments and Its Application to Finding Novel Bruton Tyrosine Kinase Inhibitors. J Chem Inf Model. 2017;57:2152-2160 pubmed publisher
    Protein kinases represent an important target class for drug discovery because of their role in signaling pathways involved in disease areas such as oncology and immunology...
  70. Genilloud O. Actinomycetes: still a source of novel antibiotics. Nat Prod Rep. 2017;34:1203-1232 pubmed publisher
  71. Pearlstein R, McKay D, Hornak V, Dickson C, GOLOSOV A, Harrison T, et al. Building New Bridges between In Vitro and In Vivo in Early Drug Discovery: Where Molecular Modeling Meets Systems Biology. Curr Top Med Chem. 2017;17:2642-2662 pubmed publisher
    ..The transformation of drug discovery from a trial-and-error endeavor to one based on reliable design criteria depends on improved understanding of ..
  72. Vellé A, Maguire R, Kavanagh K, Sanz Miguel P, Montagner D. Steroid-AuI -NHC Complexes: Synthesis and Antibacterial Activity. ChemMedChem. 2017;12:841-844 pubmed publisher
    ..Toxicity profiling was estimated in?vitro versus Gram-positive (Staphylococcus aureus) and Gram-negative (Escherichia coli) bacteria, and in?vivo on Galleria mellonella larvae against E.?coli. ..
  73. Yuan Y, Zhang Y. Synthesis of Imidazolium Oligomers with Planar and Stereo Cores and Their Antimicrobial Applications. ChemMedChem. 2017;12:835-840 pubmed publisher
    ..These results shed light on the structure-property relationships of synthetic polymeric antimicrobial agents. ..
  74. Liu R, Li X, Lam K. Combinatorial chemistry in drug discovery. Curr Opin Chem Biol. 2017;38:117-126 pubmed publisher
    ..In this article, we provide a brief overview of combinatorial chemistry in drug discovery with emphasis on recently developed new technologies for design, synthesis, screening and decoding of ..
  75. Lilley E. Animal 'models': How a mechanistic approach can reduce suffering and improve translatability. Altern Lab Anim. 2017;45:159-160 pubmed
    ..A focus on mechanistic modelling has the potential to reduce animal suffering as well as improving translation from the bench to the bedside. ..
  76. Jeong H, Seong B. Exploiting virus-like particles as innovative vaccines against emerging viral infections. J Microbiol. 2017;55:220-230 pubmed publisher
  77. Yasunaga M, Manabe S, Tsuji A, Furuta M, Ogata K, Koga Y, et al. Development of ADCs Using Molecular Imaging. Yakugaku Zasshi. 2017;137:535-544 pubmed publisher
    ..Our drug imaging system has been used recently to evaluate the CDR of the ADC-linker. We present our work on the development of ADC using a molecular imaging technique. ..
  78. Fu R, Sun Y, Sheng W, Liao D. Designing multi-targeted agents: An emerging anticancer drug discovery paradigm. Eur J Med Chem. 2017;136:195-211 pubmed publisher
    The dominant paradigm in drug discovery is to design ligands with maximum selectivity to act on individual drug targets...
  79. Oliveira M, Guimarães A, Araújo A, Quintans Júnior L, Quintans J. New drugs or alternative therapy to blurring the symptoms of fibromyalgia-a patent review. Expert Opin Ther Pat. 2017;27:1147-1157 pubmed publisher
  80. Reis R, Calil F, Feliciano P, Pinheiro M, Nonato M. The dihydroorotate dehydrogenases: Past and present. Arch Biochem Biophys. 2017;632:175-191 pubmed publisher
    ..the latest advances in medicinal chemistry for therapeutic development based on the selective inhibition of DHODH, including an overview of the experimental techniques used for ligand screening during the process of drug discovery.
  81. Panda S, Jones R, Bachawala P, Mohapatra P. Spirooxindoles as Potential Pharmacophores. Mini Rev Med Chem. 2017;17:1515-1536 pubmed publisher
    ..The spirooxindole heterocyclic scaffold is found in many natural products and has been identified as an important bioactive agent...
  82. Kell D. Implications of endogenous roles of transporters for drug discovery: hitchhiking and metabolite-likeness. Nat Rev Drug Discov. 2016;15:143 pubmed publisher
  83. Qin Y, Conley A, Grimm E, Roszik J. A tool for discovering drug sensitivity and gene expression associations in cancer cells. PLoS ONE. 2017;12:e0176763 pubmed publisher
    ..Our application makes discovery or validation of drug sensitivity and gene expression associations efficient. Effectiveness of this tool is demonstrated by multiple known and novel examples. ..
  84. Tamanini E, Buck I, Chessari G, Chiarparin E, Day J, Frederickson M, et al. Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP). J Med Chem. 2017;60:4611-4625 pubmed publisher
  85. Terasaki T. Quantitative Targeted Absolute Proteomics (QTAP)-based Pharmacoproteomics: The Importance of International Collaboration. Yakugaku Zasshi. 2017;137:685-689 pubmed publisher
    ..In order to obtain sufficient human tissue specimens for further studies leading to clinical applications, we believe that international collaboration will be crucial. ..
  86. Hu J, Wang Y, Li Y, Xu L, Cao D, Song S, et al. Discovery of a series of dihydroquinoxalin-2(1H)-ones as selective BET inhibitors from a dual PLK1-BRD4 inhibitor. Eur J Med Chem. 2017;137:176-195 pubmed publisher
    ..From in vivo studies, compound 54 demonstrated a good PK profile, and the results from in vivo pharmacological studies clearly showed the efficacy of 54 in the mouse MM.1S xenograft model. ..
  87. Duran Frigola M, Siragusa L, Ruppin E, Barril X, Cruciani G, Aloy P. Detecting similar binding pockets to enable systems polypharmacology. PLoS Comput Biol. 2017;13:e1005522 pubmed publisher
    ..Finally, we illustrate how to leverage these opportunities in protein-protein interaction networks related to several therapeutic classes and tumor types, and in a genome-scale metabolic model of leukemia. ..
  88. Chen Y, Wu J, Wang A, Qi Z, Jiang T, Chen C, et al. Discovery of N-(5-((5-chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)phenyl)acrylamide (CHMFL-ALK/EGFR-050) as a potent ALK/EGFR dual kinase inhibitor capable of overcoming a variety of ALK/. Eur J Med Chem. 2017;139:674-697 pubmed publisher
    ..Compound 18 might be a potential drug candidate for EGFR- or ALK-individual as well as concomitant EGFR/ALK NSCLC. ..
  89. Chen X, Sun Y, Zhang D, Li J, Yan G, An J, et al. NRDTD: a database for clinically or experimentally supported non-coding RNAs and drug targets associations. Database (Oxford). 2017;2017: pubmed publisher
  90. Hölsken A, Buslei R. Models of human adamantinomatous craniopharyngioma tissue: Steps toward an effective adjuvant treatment. Brain Pathol. 2017;27:358-363 pubmed publisher
    ..ACP models are also important for the continuous testing of new targeting drugs, to establish precision medicine. ..
  91. BADAWI A, Shering M, Rahman S, Lindsay L. A systematic review and meta-analysis for the adverse effects, immunogenicity and efficacy of Lyme disease vaccines: Guiding novel vaccine development. Can J Public Health. 2017;108:e62-e70 pubmed publisher
    ..A new vaccine with high safety standards, better efficacy, low cost, and public acceptance is yet to be developed. Meanwhile, personal protection limiting exposure to ticks is recommended. ..
  92. Weinberger F, Mannhardt I, Eschenhagen T. Engineering Cardiac Muscle Tissue: A Maturating Field of Research. Circ Res. 2017;120:1487-1500 pubmed publisher