ReFlex3D: Refined Flexible Alignment of Molecules Using Shape and Electrostatics.

Abstract:

:We present an algorithm, ReFlex3D, for the refinement of flexible molecular alignments based on their three-dimensional shape and electrostatic properties. The algorithm is designed to be used with fast conformer generators to refine an initial overlay between two molecules and thus to obtain improved overlaps as judged by an increase in calculated similarity values. ReFlex3D is open-source and built as a python package working in combination with the OEChem Toolkit. As such it can readily be implemented in existing workflows ranging from the selection of compounds from a virtual screening campaign to the construction of similarity based prediction models to estimate binding affinities. We evaluate ReFlex3D against the AstraZeneca Validation Test Set and illustrate its potential within a predictive model compared to an established method (Posit).

journal_name

J Chem Inf Model

authors

Schmidt TC,Cosgrove DA,Boström J

doi

10.1021/acs.jcim.7b00618

subject

Has Abstract

pub_date

2018-04-23 00:00:00

pages

747-760

issue

4

eissn

1549-9596

issn

1549-960X

journal_volume

58

pub_type

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