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Current Computer-Aided Drug Design


ISSN (Print): 1573-4099
ISSN (Online): 1875-6697


Editor’s Perspective: Molecular Descriptor Landscape in the Twenty First Century and its Proper Use for Computer-Aided Drug Design

Author(s): Subhash C. Basak

Volume 15 , Issue 1 , 2019

Page: [1 - 2] Pages: 2

DOI: 10.2174/157340991501181214103556

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Basak, S.C. Mathematical structural descriptors of molecules and biomolecules: Background and applications. In: Advances in Mathematical Chemistry and Applications, Basak, S.C.; Restrepo, G.R.; Villaveces, J.L. Editors, Bentham Science Publishers Elsevier, pp. 3-23, Volume 1, Amsterdam, 2015.
Basak, S.C.; Mills, D.; Hawkins, D.M.; Kraker, J.J. Proper statistical modeling and validation in QSAR: A case study in the prediction of rat fat-air partitioning.In; Simos, T.E.; Maroulis, G.; Eds Proceedings of the international conference on computational methods in science and engineering American Institute of Physics, Melville, NY,, 2007, Vol. 2, pp. 548-551.
Hawkins, D.M.; Basak, S.C.; Shi, X. QSAR with few compounds and many features. J. Chem. Inf. Comput. Sci., 2001, 41, 663-670.
Majumdar, S.; Basak, S.C. Beware of Naïve q2, use True q2: Some comments on QSAR model building and cross validation. Cur. Comp. Aided Drug Des., 2018, 14, 5-6.
Majumdar, S.; Basak, S.C. Beware of External Validation! - A comparative study of several validation techniques used in QSAR modelling. Cur. Comp. Aided Drug Des., 2018, 14, 284-291.
Hawkins, D.M.; Basak, S.C.; Kraker, J.J.; Geiss, K.T.; Witzmann, F.A. Combining chemodescriptors and biodescriptors in quantitative structure - activity relationship modeling. J. Chem. Inf. Comput. Sci., 2006, 46, 9-16.

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