Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge

The SAMPL4 host–guest blind prediction challenge: an overview

(2014) Hari S. Muddana et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Correction to “Symmetry Numbers for Rigid, Flexible, and Fluxional Molecules: Theory and Applications”

(2013) Michael K. Gilson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Protein–Ligand Binding Free Energies from Exhaustive Docking

(2012) Enrico O. Purisima et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Small Molecule Inhibitors of the LEDGF Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design

(2012) Thomas S. Peat et al.   PLoS One

Alchemical free energy methods for drug discovery: progress and challenges

(2011) John D Chodera et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

CSAR Benchmark Exercise of 2010: Selection of the Protein–Ligand Complexes

(2011) James B. Dunbar et al.   Journal of Chemical Information and Modeling

Solvated Interaction Energy (SIE) for Scoring Protein–Ligand Binding Affinities. 2. Benchmark in the CSAR-2010 Scoring Exercise

(2011) Traian Sulea et al.   Journal of Chemical Information and Modeling

Exhaustive search and solvated interaction energy (SIE) for virtual screening and affinity prediction

(2011) Traian Sulea et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

New Ultrahigh Affinity Host−Guest Complexes of Cucurbit[7]uril with Bicyclo[2.2.2]octane and Adamantane Guests: Thermodynamic Analysis and Evaluation of M2 Affinity Calculations

(2011) Sarvin Moghaddam et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model

(2010) Christopher R. Corbeil et al.   Journal of Chemical Theory and Computation

Modeling Protein−Ligand Binding by Mining Minima

(2010) Wei Chen et al.   Journal of Chemical Theory and Computation

Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge

(2010) Enrico O. Purisima et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Acyclic Cucurbit[n]uril Congeners Are High Affinity Hosts

(2010) Da Ma et al.   JOURNAL OF ORGANIC CHEMISTRY

Symmetry Numbers for Rigid, Flexible, and Fluxional Molecules: Theory and Applications†

(2010) Michael K. Gilson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Docking Ligands into Flexible and Solvated Macromolecules. 4. Are Popular Scoring Functions Accurate for this Class of Proteins?

(2009) Pablo Englebienne et al.   Journal of Chemical Information and Modeling

Large-Scale Application of High-Throughput Molecular Mechanics with Poisson−Boltzmann Surface Area for Routine Physics-Based Scoring of Protein−Ligand Complexes

(2009) Scott P. Brown et al.   JOURNAL OF MEDICINAL CHEMISTRY

Host−Guest Complexes with Protein−Ligand-like Affinities: Computational Analysis and Design

(2009) Sarvin Moghaddam et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Dynamics—Solvated Interaction Energy Studies of Protein–Protein Interactions: The MP1–p14 Scaffolding Complex

(2008) Qizhi Cui et al.   JOURNAL OF MOLECULAR BIOLOGY

Calorimetric Analysis of the 1:1 Complexes Formed between a Water-soluble Deep-cavity Cavitand, and Cyclic and Acyclic Carboxylic Acids

(2008) Hao Sun et al.   SUPRAMOLECULAR CHEMISTRY

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