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Author Chikhi, Abdelouahab ♦ Bensegueni, Abderrahmane
Source CiteSeerX
Content type Text
File Format PDF
Subject Domain (in DDC) Computer science, information & general works ♦ Data processing & computer science
Subject Keyword Pharmaceu-tically Interesting Target ♦ Original Author ♦ Virtual Screening ♦ Pharmaceu-tical Industry ♦ Biological Target ♦ Rigid Conformation ♦ Flexible Compound ♦ Virtual Database Screening ♦ Diverse Data Set ♦ Creative Common Attribution License ♦ Drug-discovery Process ♦ Dimensional Structure ♦ Unrestricted Use ♦ Molecular Docking ♦ Relevant Protein-ligand Complex ♦ Used Approach ♦ High-resolution Structure ♦ Open-access Article ♦ Window Platform ♦ Planaria Software ♦ Active Compound ♦ Recog-nized Commercial Package ♦ Structure-based Lead Optimization Approach
Abstract Structure-based lead optimization approaches are increasingly playing a role in the drug-discovery process. Virtual screening by molecular docking has become a largely used approach to lead discovery in the pharmaceutical industry when a high-resolution structure of the biological target of interest is available. The performance of two docking programs (Arguslab and Surflex), for virtual database screening, is studied. Surflex is well recognized commercial package while Arguslab is distributed freely for Windows platforms by Planaria Software. Comparisons of these docking programs and scoring functions using a large and diverse data set of pharmaceu-tically interesting targets and active compounds are carried out. We focus on the problem of docking and scoring flexible compounds which are sterically capable of docking into a rigid conformation of the receptor. The three dimensional structures of a carefully chosen set of 300 pharmaceutically relevant protein-ligand complexes were
Educational Role Student ♦ Teacher
Age Range above 22 year
Educational Use Research
Education Level UG and PG ♦ Career/Technical Study
Publisher Date 2008-01-01