In silico fragment-based drug design

Understanding Kinase Selectivity Through Energetic Analysis of Binding Site Waters

(2010) Daniel D. Robinson et al.   ChemMedChem

Tackling the challenges posed by target flexibility in drug design

(2010) Christian Beier et al.   Expert Opinion on Drug Discovery

Targeting protein–protein interactions for therapeutic intervention: a challenge for the future

(2010) Giovanna Zinzalla et al.   Future Medicinal Chemistry

Assessing Synthetic Accessibility of Chemical Compounds Using Machine Learning Methods

(2010) Yevgeniy Podolyan et al.   Journal of Chemical Information and Modeling

Virtual Fragment Docking by Glide: a Validation Study on 190 Protein−Fragment Complexes

(2010) Márk Sándor et al.   Journal of Chemical Information and Modeling

An Analysis of the Binding Efficiencies of Drugs and Their Leads in Successful Drug Discovery Programs

(2010) Emanuele Perola   JOURNAL OF MEDICINAL CHEMISTRY

Understanding and Predicting Druggability. A High-Throughput Method for Detection of Drug Binding Sites

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

Structure-Based Discovery of A2AAdenosine Receptor Ligands

(2010) Jens Carlsson et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular Shape and Medicinal Chemistry: A Perspective

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

The impact of GPCR structures on pharmacology and structure-based drug design

(2009) Miles Congreve et al.   BRITISH JOURNAL OF PHARMACOLOGY

From fragment to clinical candidate—a historical perspective

(2009) Gianni Chessari et al.   DRUG DISCOVERY TODAY

Advances in fragment-based drug discovery platforms

(2009) Masaya Orita et al.   Expert Opinion on Drug Discovery

Docking, virtual high throughput screening and in silico fragment-based drug design

(2009) Vincent Zoete et al.   JOURNAL OF CELLULAR AND MOLECULAR MEDICINE

Grand Canonical Free-Energy Calculations of Protein−Ligand Binding

(2009) Matthew Clark et al.   Journal of Chemical Information and Modeling

Fragment-Based Computation of Binding Free Energies by Systematic Sampling

(2009) Matthew Clark et al.   Journal of Chemical Information and Modeling

Route Designer: A Retrosynthetic Analysis Tool Utilizing Automated Retrosynthetic Rule Generation

(2009) James Law et al.   Journal of Chemical Information and Modeling

Identifying and Characterizing Binding Sites and Assessing Druggability

(2009) Thomas A. Halgren   Journal of Chemical Information and Modeling

Detection of ligand binding hot spots on protein surfaces via fragment-based methods: application to DJ-1 and glucocerebrosidase

(2009) Melissa R. Landon et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Binding Site Detection and Druggability Index from First Principles

(2009) Jesus Seco et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification of Inhibitors of Checkpoint Kinase 1 through Template Screening

(2009) Thomas P. Matthews et al.   JOURNAL OF MEDICINAL CHEMISTRY

Fragment-based drug discovery takes a virtual turn

(2009) Maurizio Pellecchia   Nature Chemical Biology

Molecular docking and ligand specificity in fragment-based inhibitor discovery

(2009) Yu Chen et al.   Nature Chemical Biology

The influence of lead discovery strategies on the properties of drug candidates

(2009) György M. Keserü et al.   NATURE REVIEWS DRUG DISCOVERY

Drug-Like Inhibitors of Protein-Protein Interactions: A Structural Examination of Effective Protein Mimicry

(2008) D. Fry   CURRENT PROTEIN & PEPTIDE SCIENCE

Do enthalpy and entropy distinguish first in class from best in class?

(2008) E FREIRE   DRUG DISCOVERY TODAY

Type-II Kinase Inhibitor Docking, Screening, and Profiling Using Modified Structures of Active Kinase States

(2008) Irina Kufareva et al.   JOURNAL OF MEDICINAL CHEMISTRY

Fragment-Based Design of Small Molecule X-Linked Inhibitor of Apoptosis Protein Inhibitors

(2008) Jui-Wen Huang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Recent Developments in Fragment-Based Drug Discovery

(2008) Miles Congreve et al.   JOURNAL OF MEDICINAL CHEMISTRY

Ligand Binding Efficiency: Trends, Physical Basis, and Implications

(2008) Charles H. Reynolds et al.   JOURNAL OF MEDICINAL CHEMISTRY

BCR-ABL alternative splicing as a common mechanism for imatinib resistance: evidence from molecular dynamics simulations

(2008) T.-S. Lee et al.   MOLECULAR CANCER THERAPEUTICS

The 2.6 Angstrom Crystal Structure of a Human A2A Adenosine Receptor Bound to an Antagonist

(2008) V.-P. Jaakola et al.   SCIENCE

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

Modeling and Selection of Flexible Proteins for Structure-Based Drug Design: Backbone and Side Chain Movements in p38 MAPK

(2007) Jyothi Subramanian et al.   ChemMedChem