Virtual screening

InhibOx Updates Partial Charges for DUD Molecules

Submitted by InhibOx on July 6, 2010 - 21:00

AutoDock helps tackle two AIDS targets, HIV Protease and HIV Integrase

Submitted by InhibOx on March 8, 2010 - 19:29

Oxford, UK — 11th March, 2010.

The Scripps Research Institute and the FightAIDS@Home project announce new publications and the discovery of two new anti-HIV compounds.

A recent publication in the Journal of Molecular Biology, on which leading InhibOx scientist Dr. Garrett M. Morris is a co-author, describes a dynamic model of HIV integrase inhibition and drug resistance.  This work employed the ligand-protein docking program, AutoDock, of which Garrett is a key developer.

Ligand-based Virtual Screening

Introduction

The idea of using molecular similarity  to search molecular databases has a long history [1]. Many recent studies have compared shape-matching (ligand-based screening) to docking (ligand-protein screening)  [2, 3, 4].

Ligand-Protein Docking

Introduction

Ligand-protein docking methods attempt to identify optimal positions, orientations and conformations of a ligand or small molecule with respect to a given protein receptor or enzyme.  InhibOx offers extensive expertise and a range of solutions in ligand-protein docking.

 

Intelligensys and InhibOx Apply Proven Formulation Approaches to Improve Lead Discovery Efficiency

Submitted by InhibOx on February 8, 2010 - 16:00

Oxford and Stokesley, UK — 8th February 2010

InhibOx Ltd (Oxford, UK) and Intelligensys Ltd (Stokesley, North Yorkshire, UK) announce a partnership to apply advanced machine learning approaches, already successful in formulation design, to improve virtual screening and computer-aided drug design (CADD) efficiency.

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