DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015

Map4k4 Signaling Nodes in Metabolic and Cardiovascular Diseases

(2016) Joseph V. Virbasius et al.   TRENDS IN ENDOCRINOLOGY AND METABOLISM

Neuritogenic Militarinone-Inspired 4-Hydroxypyridones Target the Stress Pathway Kinase MAP4K4

(2015) Peter Schröder et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations

(2015) Alberto Cuzzolin et al.   MOLECULES

ChEMBL web services: streamlining access to drug discovery data and utilities

(2015) Mark Davies et al.   NUCLEIC ACIDS RESEARCH

Structure-Based Design of GNE-495, a Potent and Selective MAP4K4 Inhibitor with Efficacy in Retinal Angiogenesis

(2015) Chudi O. Ndubaku et al.   ACS Medicinal Chemistry Letters

Fragment-based identification and optimization of a class of potent pyrrolo[2,1- f ][1,2,4]triazine MAP4K4 inhibitors

(2014) Lan Wang et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization

(2014) Terry D. Crawford et al.   JOURNAL OF MEDICINAL CHEMISTRY

rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids

(2014) Sergio Ruiz-Carmona et al.   PLoS Computational Biology

Bridging Molecular Docking to Membrane Molecular Dynamics To Investigate GPCR–Ligand Recognition: The Human A2A Adenosine Receptor as a Key Study

(2013) Davide Sabbadin et al.   Journal of Chemical Information and Modeling

Variability in docking success rates due to dataset preparation

(2012) Christopher R. Corbeil et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Lead generation of heat shock protein 90 inhibitors by a combination of fragment-based approach, virtual screening, and structure-based drug design

(2011) Takaaki Miura et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-Containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-Amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

(2011) Luke Zehnder et al.   JOURNAL OF MEDICINAL CHEMISTRY

How Well Can Fragments Explore Accessed Chemical Space? A Case Study from Heat Shock Protein 90

(2011) Stephen D. Roughley et al.   JOURNAL OF MEDICINAL CHEMISTRY

Open Babel: An open chemical toolbox

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

N-Aryl-benzimidazolones as novel small molecule HSP90 inhibitors

(2010) Milan Bruncko et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency

(2010) Christopher W. Murray et al.   JOURNAL OF MEDICINAL CHEMISTRY

Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS

(2009) Oliver Korb et al.   Journal of Chemical Information and Modeling

ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale

(2009) M. J. Harvey et al.   Journal of Chemical Theory and Computation

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Combining Hit Identification Strategies: Fragment-Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-d]pyrimidine Inhibitors of the Hsp90 Molecular Chaperone

(2009) Paul A. Brough et al.   JOURNAL OF MEDICINAL CHEMISTRY

Recent Developments in Fragment-Based Drug Discovery

(2008) Miles Congreve et al.   JOURNAL OF MEDICINAL CHEMISTRY

MMsINC: a large-scale chemoinformatics database

(2008) Joel Masciocchi et al.   NUCLEIC ACIDS RESEARCH

Protonate3D: Assignment of ionization states and hydrogen coordinates to macromolecular structures

(2008) Paul Labute   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS