Research Topics
| P LabuteSummaryAffiliation: Chemical Computing Group Publications
| Collaborators |
Detail Information
Publications
A probabilistic approach to high throughput drug discoveryPaul Labute
Chemical Computing Group Inc, 1010 Sherbrooke Street West, Suite 910, Montreal, Canada, H3A 2R7
Comb Chem High Throughput Screen 5:135-45. 2002..The results suggest that the methodology is capable of selecting combinatorial substituents that lead to active compounds starting with binary (pass/fail) activity measurements...- On the perception of molecules from 3D atomic coordinatesPaul Labute
Chemical Computing Group Inc, 1010 Sherbrooke Street, Suite 910, Montreal, Quebec, Canada H3A 2R7
J Chem Inf Model 45:215-21. 2005..Results form tests on a collection of functional groups, heterocycles, entries from the Protein Data Bank, and Cambridge Structural Database as well as a comparison to other methods, are presented and discussed... - A widely applicable set of descriptorsP Labute
Chemical Computing Group Inc, 1255 University Street, Montreal, Quebec, Canada H3B 3X3
J Mol Graph Model 18:464-77. 2000..The wide applicability of these descriptors suggests uses in QSAR/QSPR, combinatorial library design, and molecular diversity work... - Flexible alignment of small moleculesP Labute
Chemical Computing Group, Montreal, Quebec, Canada
J Med Chem 44:1483-90. 2001..The results indicate the method's utility for the elucidation of pharmacophores and comparative field analysis... - LowModeMD--implicit low-mode velocity filtering applied to conformational search of macrocycles and protein loopsPaul Labute
Chemical Computing Group, Inc, 1010 Sherbrooke St W, Suite 910, Montreal H3A 2R7, Quebec, Canada
J Chem Inf Model 50:792-800. 2010..The results of several computational experiments suggest that the method is capable of efficiently sampling low-strain energy conformations of complex systems with nontrivial nonbonded interaction networks... - Protonate3D: assignment of ionization states and hydrogen coordinates to macromolecular structuresPaul Labute
Chemical Computing Group Inc, Montreal, Quebec, Canada
Proteins 75:187-205. 2009..The results of computational validation experiments suggest that Protonate3D can accurately predict the location of hydrogen atoms in macromolecular structures... - Pocket similarity: are alpha carbons enough?Howard J Feldman
Chemical Computing Group, Inc, 1010 Sherbrooke Street West, Suite 910, Montreal, Quebec, Canada H3A 2R7
J Chem Inf Model 50:1466-75. 2010..5% could be achieved using an appropriate cutoff score. The search itself took from 2 to 10 min on a single 3.4 GHz CPU to search the entire Protein Data Bank (133 800 pockets), depending on the number of hits returned... - Detection and assignment of common scaffolds in project databases of lead moleculesAlex M Clark
Chemical Computing Group, Inc, 1010 Sherbrooke Street West, Suite 910, Montreal, Quebec, Canada H3A 2R7
J Med Chem 52:469-83. 2009..This information can then be used to produce data for structure-activity analysis of medicinal chemistry project databases... - 2D depiction of protein-ligand complexesAlex M Clark
Chemical Computing Group, Inc, 1010 Sherbrooke Street West, Suite 910, Montreal, Quebec, Canada H3A 2R7
J Chem Inf Model 47:1933-44. 2007..The method can be applied to aligned sets which contain multiple ligands, or multiple members of a protein family, in which case the ligand orientations and protein residue placement will show consistent trends throughout the series... - Calibrative approaches to protein solubility modeling of a mutant series using physicochemical descriptorsWilliam F Long
Chemical Computing Group Inc, Montreal, QC, Canada
J Comput Aided Mol Des 24:907-16. 2010..3 log S units. These results are very encouraging and demonstrate that these models may be trained with a small number of samples and employed extrapolatively for estimating mutant solubilities... - Derivation and applications of molecular descriptors based on approximate surface areaPaul Labute
Chemical Computing Group Inc, Montreal, Quebec, Canada
Methods Mol Biol 275:261-78. 2004..The resulting 32 descriptors are shown (a) to be weakly correlated with each other; (b) to encode many traditional molecular descriptors; and (c) to be useful for QSAR, QSPAR, and compound classification...