On the importance of composite protein multiple ligand interactions in protein pockets

Delineation of Polypharmacology across the Human Structural Kinome Using a Functional Site Interaction Fingerprint Approach

(2016) Zheng Zhao et al.   JOURNAL OF MEDICINAL CHEMISTRY

Ligand binding studies, preliminary structure–activity relationship and detailed mechanistic characterization of 1-phenyl-6,6-dimethyl-1,3,5-triazine-2,4-diamine derivatives as inhibitors of Escherichia coli dihydrofolate reductase

(2015) Bharath Srinivasan et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Prediction of substrate specificity and preliminary kinetic characterization of the hypothetical protein PVX_123945 from Plasmodium vivax

(2015) Bharath Srinivasan et al.   EXPERIMENTAL PARASITOLOGY

Insights into the slow-onset tight-binding inhibition ofEscherichia colidihydrofolate reductase: detailed mechanistic characterization of pyrrolo [3,2-f] quinazoline-1,3-diamine and its derivatives as novel tight-binding inhibitors

(2015) Bharath Srinivasan et al.   FEBS Journal

PoLi: A Virtual Screening Pipeline Based on Template Pocket and Ligand Similarity

(2015) Ambrish Roy et al.   Journal of Chemical Information and Modeling

Insights into Disease-Associated Mutations in the Human Proteome through Protein Structural Analysis

(2015) Mu Gao et al.   STRUCTURE

Comprehensive prediction of drug-protein interactions and side effects for the human proteome

(2015) Hongyi Zhou et al.   Scientific Reports

Allosteric regulation and substrate activation in cytosolic nucleotidase II fromLegionella pneumophila

(2014) Bharath Srinivasan et al.   FEBS Journal

Experimental validation of FINDSITEcomb virtual ligand screening results for eight proteins yields novel nanomolar and micromolar binders

(2014) Bharath Srinivasan et al.   Journal of Cheminformatics

APoc: large-scale identification of similar protein pockets

(2013) Mu Gao et al.   BIOINFORMATICS

Pfam: the protein families database

(2013) Robert D. Finn et al.   NUCLEIC ACIDS RESEARCH

Interplay of physics and evolution in the likely origin of protein biochemical function

(2013) Jeffrey Skolnick et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A Comprehensive Survey of Small-Molecule Binding Pockets in Proteins

(2013) Mu Gao et al.   PLoS Computational Biology

Bioinformatics and variability in drug response: a protein structural perspective

(2012) J. L. Lahti et al.   Journal of the Royal Society Interface

Novel Computational Approaches to Polypharmacology as a Means to Define Responses to Individual Drugs

(2011) Lei Xie et al.   Annual Review of Pharmacology and Toxicology

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Epidemiology and Antimicrobial Resistance of Streptococcus pneumoniae in France in 2007: Data from the Pneumococcus Surveillance Network

(2010) Marie Kempf et al.   Microbial Drug Resistance

Activity of the Aurora Kinase Inhibitor VX-680 against Bcr/Abl-Positive Acute Lymphoblastic Leukemias

(2010) F. Fei et al.   MOLECULAR CANCER THERAPEUTICS

Reversing chemoresistance by small molecule inhibition of the translation initiation complex eIF4F

(2010) R. Cencic et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Synthesis and structure–activity relationships of novel benzofuran farnesyltransferase inhibitors

(2009) Kohsuke Asoh et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

KEGG for representation and analysis of molecular networks involving diseases and drugs

(2009) Minoru Kanehisa et al.   NUCLEIC ACIDS RESEARCH

Assessment of programs for ligand binding affinity prediction

(2008) Ryangguk Kim et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY