… Murray … Murray, CW & Verdonk, ML The consequences of translational and rotational
entropy lost by small molecules on binding to proteins. J. Comput. … Murray …

The search for new drugs is plagued by high attrition rates at all stages in research and
development. Chemists have an opportunity to tackle this problem because attrition can be …

Fragment-based lead discovery (also referred to as needles, shapes, binding elements, seed
templates or scaffolds) is a new lead discovery approach in which much lower molecular …

The Chemscore function was implemented as a scoring function for the protein–ligand
docking program GOLD, and its performance compared to the original Goldscore function and …

This paper describes the development of a simple empirical scoringfunction designed to
estimate the free energy of binding for aprotein–ligand complex when the 3D structure of the …

A procedure for analyzing and classifying publicly available crystal structures has been
developed. It has been used to identify high-resolution protein−ligand complexes that can be …

This article describes the implementation of a new docking approach. The method uses a
Tabu search methodology to dock flexibly ligand molecules into rigid receptor structures. It …

Fragment screening offers an alternative to traditional screening for discovering new leads
in drug discovery programs. This paper describes a fragment screening methodology based …

This study addresses a number of topical issues around the use of protein−ligand docking
in virtual screening. We show that, for the validation of such methods, it is key to use focused …

It has long been recognized that knowledge of the 3D structures of proteins has the potential
to accelerate drug discovery, but recent developments in genome sequencing, robotics and …