Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles for Small Organic Molecules

J Chem Inf Model. 2022 Dec 12;62(23):5896-5906. doi: 10.1021/acs.jcim.2c00790. Epub 2022 Dec 1.

Abstract

We present a graph-convolutional neural network (GCNN)-based method for learning and prediction of statistical torsional profiles (STP) in small organic molecules based on the experimental X-ray structure data. A specialized GCNN torsion profile model is trained using the structures in the Crystallography Open Database (COD). The GCNN-STP model captures torsional preferences over a wide range of torsion rotor chemotypes and correctly predicts a variety of effects from the vicinal atoms and moieties. GCNN-STP statistical profiles also show good agreement with quantum chemically (DFT) calculated torsion energy profiles. Furthermore, we demonstrate the application of the GCNN-STP statistical profiles for conformer generation. A web server that allows interactive profile prediction and viewing is made freely available at https://www.molsoft.com/tortool.html.

MeSH terms

  • Crystallography
  • Databases, Factual
  • Neural Networks, Computer*