Adaptive Systems in Drug Design
A brief history of drug design presented to make clear that there are fashions in this important field and that they change rather rapidly. This is due in part to the fact that the way that a new paradigm is accepted in a drug company often does not depend on its scientific merit alone.
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A Conceptual Framework
Analysis of Chemical Space
Modeling StructureActivity Relationships
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adaptive systems amino acid analysis application approach aqueous solubility artificial neural networks assay atoms binding Bioactive Biol biological activity building blocks calculated Chem Inf Comput chemical space combinatorial library complex compounds Comput Aided Mol Comput Sci 2000 correlation coworkers cross-validation data set database diversity drug design drug discovery drug-like encoding evolution evolutionary algorithms example experimental feature extraction fitness landscape fragment-based fragments genetic algorithm hydrophobic Inf Comput Sci inhibitors interactions ligand linear logP mapping MDDR medicinal chemistry methods molecular descriptors molecular design molecular similarity molecular structure molecules mutation neurons non-linear nondrugs novel novo design parameters pattern recognition peptide Pharmacophore physicochemical prediction problem properties protein QSAR model QSAR studies quantitative structure-activity relationships receptor regression Schneider G sequence similarity matrices similarity searching simulated solutions statistical strategy substituent target techniques test set tion topological toxicity training set validation values vector virtual screening Weinheim Wrede