Pharmacophore and Drug Discovery

Nicklaus, M.C. (2003) Pharmacophore and drug discovery, in Handbook of Chemoinformatics, Vol. 4 (ed. J. Gasteiger), Wiley-VCH Verlag GmbH, Weinheim, Germany, pp. 1687-1711. 

The arrangement of two or more molecules in agreement with similarities in their structures or physicochemical properties. The goal is to overlay similar regions (e.g., benzene rings) in several structures. See Pharmacophore and Drug Discovery. 

Pharmacophore Discovery and Structure-based Drug Design (see Pharmacophore and Drug Discovery)... 

The specific interaction of drugs with proteins depends on a stmctural complementarity between the ligand and its binding site, in the 3D arrangement of all relevant molecular properties. Pharmacophores are 3D models of such structural features (Figure 2), in the simplest case a 2D three-point pharmacophore (see Pharmacophore and Drug Discovery). 

Chemometrics Multivariate View on Chemical Problems Linear Free Energy Relationships (LFER) Partial Least Squares Projections to Latent Structures (PLS) in Chemistry Pharmacophore and Drug Discovery Quantitative Structure-Activity Relationships in Drug Design. 

Cambridge Structural Database De Novo Ligand Design Pharmacophore and Drug Discovery Protein Data Bank (PDB) A Database of 3D Structural Information of Biological Macromolecules Structure Databases Three-dimensional Structure Generation Automation Three-dimensional Structure Searching. 

Conformational Search Medium-sized Molecules Drug Design Opioid Agonists and Antagonists Pharmacophore and Drug Discovery Systematic and Random Search Methods for Finding Conformers of Molecules. 

Parameterization of Semiempirical MO Methods Pharmacophore and Drug Discovery Quantitative Structure-Property Relationships (QSPR) Shape Analysis Structural Similarity Measures for Database Searching Structure and Substructure Searching Structure Databases Superfamily Analysis Understanding Protein Function from Structure and Sequence Three-dimensional Structure Searching. 

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