J Chem Inf Model - Lattice enumeration for inverse molecular design using the signature descriptor.

Tópicos

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Resumo

We describe an inverse quantitative structure-activity relationship (QSAR) framework developed for the design of molecular structures with desired properties. This framework uses chemical fragments encoded with a molecular descriptor known as a signature. It solves a system of linear constrained Diophantine equations to reorganize the fragments into novel molecular structures. The method has been previously applied to problems in drug and materials design but has inherent computational limitations due to the necessity of solving the Diophantine constraints. We propose a new approach to overcome these limitations using the Fincke-Pohst algorithm for lattice enumeration. We benchmark the new approach against previous results on LFA-1/ICAM-1 inhibitory peptides, linear homopolymers, and hydrofluoroether foam blowing agents. Software implementing the new approach is available at www.cs.otago.ac.nz/homepages/smartin.

Resumo Limpo

describ invers quantit structureact relationship qsar framework develop design molecular structur desir properti framework use chemic fragment encod molecular descriptor known signatur solv system linear constrain diophantin equat reorgan fragment novel molecular structur method previous appli problem drug materi design inher comput limit due necess solv diophantin constraint propos new approach overcom limit use finckepohst algorithm lattic enumer benchmark new approach previous result lfaicam inhibitori peptid linear homopolym hydrofluoroeth foam blow agent softwar implement new approach avail wwwcsotagoacnzhomepagessmartin

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