The History of Drug Research: From Hansch to the Present

The introduction by Hansch of the QSAR concept in the design of bioactive molecules opened new perspectives in organic chemistry. In the present contribution we will briefly review a number of factors contributing to the development of modern medicinal chemistry, particularly focussing on the increasing role of computers.

[1]  P. Broto,et al.  Molecular structures: perception, autocorrelation descriptor and sar studies. Autocorrelation descriptor , 1984 .

[2]  B. Testa,et al.  Measurement of partition coefficients by various centrifugal partition chromatographic techniques : A comparative evaluation , 1991 .

[3]  B Testa,et al.  The concept of molecular structure in structure–activity relationship studies and drug design , 1991, Medicinal research reviews.

[4]  James P. Snyder Computer‐assisted drug design. Part I. Conditions in the 1980s , 1991, Medicinal research reviews.

[5]  K Wüthrich,et al.  The NMR structure of cyclosporin A bound to cyclophilin in aqueous solution. , 1991, Biochemistry.

[6]  J. Fauchère,et al.  Estimating and representing hydrophobicity potential , 1988 .

[7]  Bernard Testa,et al.  Polar intermolecular interactions encoded in partition coefficients: an indirect estimation of hydrogen-bond parameters of polyfunctional solutes , 1992 .

[8]  N el Tayar,et al.  Percutaneous penetration of drugs: a quantitative structure-permeability relationship study. , 1991, Journal of pharmaceutical sciences.

[9]  Andrew Howard,et al.  Crystal structures of metyrapone- and phenylimidazole-inhibited complexes of cytochrome P-450cam , 1993 .

[10]  Takahiro Suzuki,et al.  Development of an automatic estimation system for both the partition coefficient and aqueous solubility , 1991, J. Comput. Aided Mol. Des..

[11]  R Griffiths,et al.  Development of a new physicochemical model for brain penetration and its application to the design of centrally acting H2 receptor histamine antagonists. , 1988, Journal of medicinal chemistry.

[12]  The History of Drug Research: From Overton to Hansch , 1992 .

[13]  R Langridge,et al.  A quantitative structure-activity relationship and molecular graphics analysis of hydrophobic effects in the interactions of inhibitors with alcohol dehydrogenase. , 1986, Journal of medicinal chemistry.

[14]  F. Darvas,et al.  Predicting metabolic pathways by logic programming , 1988 .

[15]  Han van de Waterbeemd,et al.  Pattern recognition study of QSAR substituent descriptors , 1989, J. Comput. Aided Mol. Des..

[16]  Gordon M. Crippen,et al.  Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions , 1987, J. Chem. Inf. Comput. Sci..

[17]  Yuichi Kato,et al.  A novel method for superimposing molecules and receptor mapping , 1987 .

[18]  P. N. Craig,et al.  Interdependence between physical parameters and selection of substituent groups for correlation studies. , 1971, Journal of medicinal chemistry.

[19]  P. Furet,et al.  3D molecular lipophilicity potential profiles: a new tool in molecular modeling , 1988 .

[20]  R. Cramer,et al.  Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. , 1988, Journal of the American Chemical Society.

[21]  David E. Leahy,et al.  Model Solvent Systems for QSAR Part I. Propylene Glycol Dipelargonate (PGDP). A new Standard Solvent for use in Partition Coefficient Determination , 1989 .

[22]  Michael H. Abraham,et al.  Hydrogen bonding. Part 9. Solute proton donor and proton acceptor scales for use in drug design , 1989 .

[23]  G. Marshall Computer-aided drug design. , 1987, Annual review of pharmacology and toxicology.

[24]  N. Bodor,et al.  A new method for the estimation of partition coefficient , 1989 .

[25]  N el Tayar,et al.  Partitioning of solutes in different solvent systems: the contribution of hydrogen-bonding capacity and polarity. , 1991, Journal of pharmaceutical sciences.

[26]  Gilles Klopman,et al.  Calculation of partition coefficients by the charge density method , 1981 .

[27]  Determination of octan-1-ol-water partition coefficients by flow-injection extraction without phase separation , 1991 .

[28]  G E Kellogg,et al.  Allosteric modifiers of hemoglobin. 2. Crystallographically determined binding sites and hydrophobic binding/interaction analysis of novel hemoglobin oxygen effectors. , 1991, Journal of medicinal chemistry.

[29]  K J Schaper,et al.  Quantitative structure-pharmacokinetic relationships and drug design. , 1981, Pharmacology & therapeutics.

[30]  Sandor Barcza,et al.  Computerized retrieval of information on biosynthesis and metabolic pathways , 1990, J. Chem. Inf. Comput. Sci..

[31]  Joop L. M. Hermens,et al.  Determination of octanol/water partition coefficients for hydrophobic organic chemicals with the “slow‐stirring” method , 1989 .

[32]  S. Wold,et al.  Peptide quantitative structure-activity relationships, a multivariate approach. , 1987, Journal of medicinal chemistry.