Emerging Topics in Structure-Based Virtual Screening

Exploiting Pharmacological Similarity to Identify Safety Concerns - Listen to What the Data Tells You

(2013) Daniel Muthas et al.   Molecular Informatics

Established and Emerging Trends in Computational Drug Discovery in the Structural Genomics Era

(2012) Olivier Taboureau et al.   CHEMISTRY & BIOLOGY

Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation

(2012) Antony J. Williams et al.   DRUG DISCOVERY TODAY

Application of a post-docking procedure based on MM-PBSA and MM-GBSA on single and multiple protein conformations

(2012) Miriam Sgobba et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Automated Recycling of Chemistry for Virtual Screening and Library Design

(2012) Mikko J. Vainio et al.   Journal of Chemical Information and Modeling

Public Domain Databases for Medicinal Chemistry

(2012) George Nicola et al.   JOURNAL OF MEDICINAL CHEMISTRY

Relating Molecular Properties and in Vitro Assay Results to in Vivo Drug Disposition and Toxicity Outcomes

(2012) Jeffrey J. Sutherland et al.   JOURNAL OF MEDICINAL CHEMISTRY

Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method

(2012) Nadine Homeyer et al.   Molecular Informatics

Advances and applications of binding affinity prediction methods in drug discovery

(2011) Marco Daniele Parenti et al.   BIOTECHNOLOGY ADVANCES

Pharmacophore Modelling: A Forty Year Old Approach and its Modern Synergies

(2011) F. Caporuscio et al.   CURRENT MEDICINAL CHEMISTRY

Development of Polarizable Models for Molecular Mechanical Calculations II: Induced Dipole Models Significantly Improve Accuracy of Intermolecular Interaction Energies

(2011) Junmei Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Probing the links between in vitro potency, ADMET and physicochemical parameters

(2011) M. Paul Gleeson et al.   NATURE REVIEWS DRUG DISCOVERY

False Positives in the Early Stages of Drug Discovery

(2010) R. Sink et al.   CURRENT MEDICINAL CHEMISTRY

Current strategies for diversity-oriented synthesis

(2010) Sivaraman Dandapani et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Drug- and Lead-likeness, Target Class, and Molecular Diversity Analysis of 7.9 Million Commercially Available Organic Compounds Provided by 29 Suppliers

(2010) Alexander Chuprina et al.   Journal of Chemical Information and Modeling

Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database

(2010) Dariusz Plewczynski et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Prediction of protein–ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations

(2010) Julien Michel et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications

(2010) Peter Ripphausen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Pharmacophores in Drug Research

(2010) Thierry Langer   Molecular Informatics

Troubleshooting computational methods in drug discovery

(2010) Sandhya Kortagere et al.   JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS

Efficient Drug Lead Discovery and Optimization

(2009) William L. Jorgensen   ACCOUNTS OF CHEMICAL RESEARCH

Long-timescale molecular dynamics simulations of protein structure and function

(2009) John L Klepeis et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Comparative Assessment of Scoring Functions on a Diverse Test Set

(2009) Tiejun Cheng et al.   Journal of Chemical Information and Modeling

Integration of Ligand and Structure-Based Virtual Screening for the Identification of the First Dual Targeting Agent for Heat Shock Protein 90 (Hsp90) and Tubulin

(2009) Andrew J. S. Knox et al.   JOURNAL OF MEDICINAL CHEMISTRY

Predicting new molecular targets for known drugs

(2009) Michael J. Keiser et al.   NATURE

Small-Molecule Inhibitors of the MDM2-p53 Protein-Protein Interaction to Reactivate p53 Function: A Novel Approach for Cancer Therapy

(2008) Sanjeev Shangary et al.   Annual Review of Pharmacology and Toxicology

Virtual Screening and Biological Characterization of Novel Histone Arginine Methyltransferase PRMT1 Inhibitors

(2008) Ralf Heinke et al.   ChemMedChem

Visualization of the Chemical Space in Drug Discovery

(2008) Jose Medina-Franco et al.   Current Computer-Aided Drug Design

Enhancing Drug Discovery Through In Silico Screening: Strategies to Increase True Positives Retrieval Rates

(2008) J. Kirchmair et al.   CURRENT MEDICINAL CHEMISTRY

Computational techniques for efficient conformational sampling of proteins

(2008) Adam Liwo et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Flexible ligand docking to multiple receptor conformations: a practical alternative

(2008) Maxim Totrov et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Combining experiment and simulation in protein folding: closing the gap for small model systems

(2008) R Dustin Schaeffer et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Towards improving compound selection in structure-based virtual screening

(2008) Bohdan Waszkowycz   DRUG DISCOVERY TODAY

Improving database enrichment through ensemble docking

(2008) Shashidhar Rao et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

An improved relaxed complex scheme for receptor flexibility in computer-aided drug design

(2008) Rommie E. Amaro et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Stoichiometry and Physical Chemistry of Promiscuous Aggregate-Based Inhibitors

(2008) Kristin E. D. Coan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards the Optimal Screening Collection: A Synthesis Strategy

(2007) Thomas E. Nielsen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Strategies and tactics for optimizing the Hit-to-Lead process and beyond—A computational chemistry perspective

(2007) C MANLY et al.   DRUG DISCOVERY TODAY