QSAR & Combinatorial Science · 2006 · 47 citations · 118 references
Drug TargetHit IdentificationSmall Molecule DockingMolecular BiologyMolecular ComputingDrug DesignComputational BiochemistryBiophysicsSmall Molecule LibraryBiochemistryDe Novo Drug DesignStructure-based Drug DesignProtein ModelingPharmacologyMolecular ModelingStructural BiologyStructure‐based Drug DesignMolecular DockingLead FindingLigand-based Drug DesignNatural SciencesRational Drug DesignLead Optimization ProcessMedicineSmall MoleculesDrug Discovery
Abstract The early phases of commercial drug discovery programs are increasingly guided by information extracted from three‐dimensional structures of the target proteins and in silico design techniques. This review addresses key issues of docking and scoring, a popular technique in structure‐based drug design. The pros and cons of computational tools currently used will be outlined as well as the integration of these methods in the lead finding and lead optimization process.
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