A MOLECULE PERTURBATION SOFTWARE LIBRARY AND ITS APPLICATION TO STUDY THE EFFECTS OF MOLECULAR DESIGN CONSTRAINTS

A molecule perturbation software library and its application to study the effects of molecular design constraints

Abstract Computational molecular design can yield chemically unreasonable compounds when performed carelessly.A popular strategy to mitigate this risk is mimicking reference chemistry.This is commonly achieved by restricting the way Soap in which molecules are constructed or modified.While it is well established that such an approach helps in desig

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