Discovery of 2H-Pyrrolo[3; 4-c]pyridin-3-one Derivatives as Type-III c-MET Inhibitors Enabled by Free-Energy Perturbation Calculations通过自由能微扰计算发现2H-吡咯并[3;4-c]吡啶-3-酮衍生物作为III型c-MET抑制剂ACS Medicinal Chemistry LettersIF42026-05-080PRE
In Silico Enabled Discovery of KAI-11101, a Preclinical DLK Inhibitor for the Treatment of Neurodegenerative Disease and Neuronal InjuryJOURNAL OF MEDICINAL CHEMISTRYIF6.82024-12-130PRE
Discovery of a Novel Mutant-Selective Epidermal Growth Factor Receptor Inhibitor Using an In Silico Enabled Drug Discovery PlatformJOURNAL OF MEDICINAL CHEMISTRYIF6.82024-12-120PRE
Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid TumorsJOURNAL OF MEDICINAL CHEMISTRYIF6.82023-09-2916PRE
A Computational Physics-based Approach to Predict Unbound Brain-to-Plasma Partition Coefficient, Kp,uuJOURNAL OF CHEMICAL INFORMATION AND MODELINGIF5.32023-06-029OA
An Allosteric Inhibitory Site Conserved in the Ectodomain of P2X Receptor ChannelsFRONTIERS IN CELLULAR NEUROSCIENCEIF42019-04-0922OAAI
Medicinal Chemistry Projects Requiring Imaginative Structure-Based Drug Design MethodsACCOUNTS OF CHEMICAL RESEARCHIF17.72016-08-1654PREAI
Docking Ligands into Flexible and Solvated Macromolecules. 7. Impact of Protein Flexibility and Water Molecules on Docking-Based Virtual Screening AccuracyJOURNAL OF CHEMICAL INFORMATION AND MODELINGIF5.32014-10-2731PREAI
Docking Ligands into Flexible and Solvated Macromolecules. 6. Development and Application to the Docking of HDACs and other Zinc Metalloenzymes InhibitorsJOURNAL OF CHEMICAL INFORMATION AND MODELINGIF5.32014-01-0852PREAI
Development of a Computational Tool to Rival Experts in the Prediction of Sites of Metabolism of Xenobiotics by P450sJOURNAL OF CHEMICAL INFORMATION AND MODELINGIF5.32012-09-0455PRE
Virtual Screening and Computational Optimization for the Discovery of Covalent Prolyl Oligopeptidase Inhibitors with Activity in Human CellsJOURNAL OF MEDICINAL CHEMISTRYIF6.82012-07-1758PREAI
Integrating Medicinal Chemistry, Organic/Combinatorial Chemistry, and Computational Chemistry for the Discovery of Selective Estrogen Receptor Modulators with FORECASTER, a Novel Platform for Drug DiscoveryJOURNAL OF CHEMICAL INFORMATION AND MODELINGIF5.32011-12-1560PREAI
A method for induced-fit docking, scoring, and ranking of flexible ligands.: Application to peptidic and pseudopeptidic β-secretase (BACE 1) inhibitorsJOURNAL OF MEDICINAL CHEMISTRYIF6.82005-10-1474PREAI
Structure-based design, synthesis, and memapsin 2 (BACE) inhibitory activity of carbocyclic and heterocyclic peptidomimeticsJOURNAL OF MEDICINAL CHEMISTRYIF6.82005-07-1587PRE
Synthesis of 310-helix-Inducing constrained analogues of L-prolineJOURNAL OF ORGANIC CHEMISTRYIF3.62004-06-2529PREAI
Synthesis of diversely functionalized indolizidinones and related bicyclic lactams using intramolecular Grubbs olefin metathesis and Dieckmann condensationJOURNAL OF ORGANIC CHEMISTRYIF3.62003-08-2360PREAI
A comparative docking study and the design of potentially selective MMP inhibitorsJOURNAL OF COMPUTER-AIDED MOLECULAR DESIGNIF3.12001-01-0134PREAI
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