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Incorporating Molecular Complexity in the Design of Screening Libraries

Nilar, Shahul Hameed, Ma, Ngai Ling and Keller, Thomas H. (2013) Incorporating Molecular Complexity in the Design of Screening Libraries. Journal of Computer Aided Molecular Design.


The one-dimensional model of Hann et al. (Ref 21, J.Chem. Inf. Comput. Sci, 41(3):856-864) has been extended to include reverse binding and wrap-around interaction modes between the protein and ligand to explore the complete combinatorial matrix of molecular recognition. The cumulative distribution function of the Boltzmann distribution has been used to calculate the probability of measuring the selectivity of the interactions as the asymptotic limits of the distribution better describe the behavior of the interactions under experimental conditions. The results illustrate two paradigms for the design of screening libraries – molecules of lower complexity are preferred for target based screening campaigns, while augmenting such a library with moieties of moderate complexities is better suited for phenotypic screens. Extensions of the results to the modulation of protein-protein interactions have also been described in this paper.

Item Type: Article
Additional Information: No Novartis data, Compound IDs or chemical structures have been used in this paper
Date Deposited: 13 Oct 2015 13:13
Last Modified: 13 Oct 2015 13:13


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