Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling

Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap

(2013) Yue Yang et al.   Expert Opinion on Drug Discovery

Inclusion of Multiple Fragment Types in the Site Identification by Ligand Competitive Saturation (SILCS) Approach

(2013) E. Prabhu Raman et al.   Journal of Chemical Information and Modeling

The novel BH3 α-helix mimetic JY-1-106 induces apoptosis in a subset of cancer cells (lung cancer, colon cancer and mesothelioma) by disrupting Bcl-xL and Mcl-1 protein–protein interactions with Bak

(2013) Xiaobo Cao et al.   Molecular Cancer

Protein Pharmacophore Selection Using Hydration-Site Analysis

(2012) Bingjie Hu et al.   Journal of Chemical Information and Modeling

GRID-Based Three-Dimensional Pharmacophores I: FLAPpharm, a Novel Approach for Pharmacophore Elucidation

(2012) Simon Cross et al.   Journal of Chemical Information and Modeling

Balancing target flexibility and target denaturation in computational fragment-based inhibitor discovery

(2012) Theresa J. Foster et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Reproducing Crystal Binding Modes of Ligand Functional Groups Using Site-Identification by Ligand Competitive Saturation (SILCS) Simulations

(2011) E. Prabhu Raman et al.   Journal of Chemical Information and Modeling

Ligand binding to protein-binding pockets with wet and dry regions

(2011) L. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

From the protein's perspective: the benefits and challenges of protein structure-based pharmacophore modeling

(2011) Marijn P. A. Sanders et al.   MedChemComm

A Small-Molecule Inhibitor of BCL6 Kills DLBCL Cells In Vitro and In Vivo

(2010) Leandro C. Cerchietti et al.   CANCER CELL

The Role of Water Molecules in Computational Drug Design

(2010) Stephanie de Beer et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Role of protein flexibility in the discovery of new drugs

(2010) Gloria Fuentes et al.   DRUG DEVELOPMENT RESEARCH

Accounting for water molecules in drug design

(2010) Sergio E Wong et al.   Expert Opinion on Drug Discovery

Importance of Receptor Flexibility in Binding of Cyclam Compounds to the Chemokine Receptor CXCR4

(2010) Alfonso R. Lam et al.   Journal of Chemical Information and Modeling

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Three-Dimensional Pharmacophore Methods in Drug Discovery

(2009) Andrew R. Leach et al.   JOURNAL OF MEDICINAL CHEMISTRY

Computational Fragment-Based Binding Site Identification by Ligand Competitive Saturation

(2009) Olgun Guvench et al.   PLoS Computational Biology

Identification and Validation of Human DNA Ligase Inhibitors Using Computer-Aided Drug Design

(2008) Shijun Zhong et al.   JOURNAL OF MEDICINAL CHEMISTRY

Target Flexibility: An Emerging Consideration in Drug Discovery and Design†

(2008) Pietro Cozzini et al.   JOURNAL OF MEDICINAL CHEMISTRY