VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers

Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines

(2013) Xiaohua Zhang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database

(2012) Jean-Louis Reymond et al.   ACS Chemical Neuroscience

Diagnosing the decline in pharmaceutical R&D efficiency

(2012) Jack W. Scannell et al.   NATURE REVIEWS DRUG DISCOVERY

Accessible High-Throughput Virtual Screening Molecular Docking Software for Students and Educators

(2012) Reed B. Jacob et al.   PLoS Computational Biology

Structural modelling and dynamics of proteins for insights into drug interactions

(2011) Tim Werner et al.   ADVANCED DRUG DELIVERY REVIEWS

Molecular dynamics simulations and drug discovery

(2011) Jacob D Durrant et al.   BMC BIOLOGY

Consensus virtual screening approaches to predict protein ligands

(2011) Andreas Kukol   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

How Does a Drug Molecule Find Its Target Binding Site?

(2011) Yibing Shan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Multilevel Parallelization of AutoDock 4.2

(2011) Andrew P Norgan et al.   Journal of Cheminformatics

Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers

(2010) Barbara Collignon et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Evaluation of various inverse docking schemes in multiple targets identification

(2010) Liu Hui-fang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Discovery of drug-like inhibitors of an essential RNA-editing ligase in Trypanosoma brucei

(2008) R. E. Amaro et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go

(2007) N Moitessier et al.   BRITISH JOURNAL OF PHARMACOLOGY