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Binary quantitative structure-activity relationship (QSAR) analysis of estrogen receptor ligands.
Gao H, Williams C, Labute P, Bajorath J. Gao H, et al. Among authors: labute p. J Chem Inf Comput Sci. 1999 Jan-Feb;39(1):164-8. doi: 10.1021/ci980140g. J Chem Inf Comput Sci. 1999. PMID: 10094611
On the perception of molecules from 3D atomic coordinates.
Labute P. Labute P. J Chem Inf Model. 2005 Mar-Apr;45(2):215-21. doi: 10.1021/ci049915d. J Chem Inf Model. 2005. PMID: 15807481
Binary QSAR: a new method for the determination of quantitative structure activity relationships.
Labute P. Labute P. Pac Symp Biocomput. 1999:444-55. doi: 10.1142/9789814447300_0044. Pac Symp Biocomput. 1999. PMID: 10380218
2D depiction of protein-ligand complexes.
Clark AM, Labute P. Clark AM, et al. Among authors: labute p. J Chem Inf Model. 2007 Sep-Oct;47(5):1933-44. doi: 10.1021/ci7001473. Epub 2007 Aug 23. J Chem Inf Model. 2007. PMID: 17715911
2D structure depiction.
Clark AM, Labute P, Santavy M. Clark AM, et al. Among authors: labute p. J Chem Inf Model. 2006 May-Jun;46(3):1107-23. doi: 10.1021/ci050550m. J Chem Inf Model. 2006. PMID: 16711731
Derivation and applications of molecular descriptors based on approximate surface area.
Labute P. Labute P. Methods Mol Biol. 2004;275:261-78. doi: 10.1385/1-59259-802-1:261. Methods Mol Biol. 2004. PMID: 15141115
Methods of Exploring Protein-Ligand Interactions to Guide Medicinal Chemistry Efforts.
Labute P. Labute P. Methods Mol Biol. 2018;1705:159-177. doi: 10.1007/978-1-4939-7465-8_7. Methods Mol Biol. 2018. PMID: 29188562 Review.
A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.
Truchon JF, Pettitt BM, Labute P. Truchon JF, et al. Among authors: labute p. J Chem Theory Comput. 2014 Mar 11;10(3):934-941. doi: 10.1021/ct4009359. Epub 2014 Jan 14. J Chem Theory Comput. 2014. PMID: 24634616 Free PMC article.
The generalized Born/volume integral implicit solvent model: estimation of the free energy of hydration using London dispersion instead of atomic surface area.
Labute P. Labute P. J Comput Chem. 2008 Jul 30;29(10):1693-8. doi: 10.1002/jcc.20933. J Comput Chem. 2008. PMID: 18307169
Detection and assignment of common scaffolds in project databases of lead molecules.
Clark AM, Labute P. Clark AM, et al. Among authors: labute p. J Med Chem. 2009 Jan 22;52(2):469-83. doi: 10.1021/jm801098a. J Med Chem. 2009. PMID: 19093885
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