The errors of our ways: taking account of error in computer-aided drug design to build confidence intervals for our next 25 years

The sixth industrial fluid properties simulation challenge

(2011) Fiona H. Case et al.   FLUID PHASE EQUILIBRIA

A Call to Arms: What You Can Do for Computational Drug Discovery

(2011) Heather A. Carlson et al.   Journal of Chemical Information and Modeling

A Unified, Probabilistic Framework for Structure- and Ligand-Based Virtual Screening

(2011) Steven L. Swann et al.   JOURNAL OF MEDICINAL CHEMISTRY

DRUG DISCOVERY INTERFACE: Functional Group Dependence of Solute Partitioning to Various Locations within a DOPC Bilayer: A Comparison of Molecular Dynamics Simulations with Experiment

(2011) Ravindra W. Tejwani et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

An Atomic and Molecular View of the Depth Dependence of the Free Energies of Solute Transfer from Water into Lipid Bilayers

(2011) Ravindra W. Tejwani et al.   MOLECULAR PHARMACEUTICS

SAMPL2 challenge: prediction of solvation energies and tautomer ratios

(2010) A. Geoffrey Skillman et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Molecular Shape and Medicinal Chemistry: A Perspective

(2010) Anthony Nicholls et al.   JOURNAL OF MEDICINAL CHEMISTRY

Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations

(2009) David L. Mobley et al.   Journal of Chemical Theory and Computation

A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

(2009) J. Peter Guthrie   JOURNAL OF PHYSICAL CHEMISTRY B

Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping

(2008) Steven W. Muchmore et al.   Journal of Chemical Information and Modeling