In silico screening of indinavir-based compounds targeting proteolytic activity in HIV PR: binding pocket fit approach

Pharmacophore modelling and atom-based 3D-QSAR studies onN-methyl pyrimidones as HIV-1 integrase inhibitors

(2011) Karnati Konda Reddy et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Outstanding challenges in protein-ligand docking and structure-based virtual screening

(2011) Bohdan Waszkowycz et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Fragment-Based Screen against HIV Protease

(2010) Alexander L. Perryman et al.   Chemical Biology & Drug Design

Characterization of Glutathione Conjugates of Duloxetine by Mass Spectrometry and Evaluation ofin SilicoApproaches to Rationalize the Site of Conjugation for Thiophene Containing Drugs

(2010) Guosheng Wu et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Applications of the Cambridge Structural Database in chemical education

(2010) Gary M. Battle et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Drug-like Bioactive Structures and Conformational Coverage with the LigPrep/ConfGen Suite: Comparison to Programs MOE and Catalyst

(2010) I-Jen Chen et al.   Journal of Chemical Information and Modeling

Molecular Docking and 3D-QSAR CoMFA Studies on Indole Inhibitors of GIIA Secreted Phospholipase A2

(2010) Varnavas D. Mouchlis et al.   Journal of Chemical Information and Modeling

A Medicinal Chemist’s Guide to Molecular Interactions

(2010) Caterina Bissantz et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular docking and 3D-QSAR studies of HIV-1 protease inhibitors

(2010) Vijay M. Khedkar et al.   JOURNAL OF MOLECULAR MODELING

Introduction: challenges to finding a cure for HIV infection

(2010) Douglas D Richman   Current Opinion in HIV and AIDS

Analysis of binding parameters of HIV-1 integrase inhibitors: Correlates of drug inhibition and resistance

(2009) Eriketi Z. Loizidou et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Prediction of Potency of Protease Inhibitors Using Free Energy Simulations with Polarizable Quantum Mechanics-Based Ligand Charges and a Hybrid Water Model

(2009) Debananda Das et al.   Journal of Chemical Information and Modeling

Structure of HIV-1 protease in complex with potent inhibitor KNI-272 determined by high-resolution X-ray and neutron crystallography

(2009) M. Adachi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Binding of Small-Molecule Ligands to Proteins: “What You See” Is Not Always “What You Get”

(2009) David L. Mobley et al.   STRUCTURE

Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary-Alcohol-Containing Transition-State Mimic⊥

(2008) Xiongyu Wu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Examining the Chirality, Conformation and Selective Kinase Inhibition of 3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile (CP-690,550)

(2008) Jian-kang Jiang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Induced-fit docking of mometasone furoate and further evidence for glucocorticoid receptor 17α pocket flexibility

(2008) Hongwu Wang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING