Work

ClassicalGSG logP dataset

Year: 2020

Type: dataset

Abstract: This dataset includes small molecules which were used in our paper "ClassicalGSG: Prediction of logP Using Classical Molecular Force Fields and Geometric Scattering for Graph." It contains multiple test and training sets where each set includes mol2, CGenFF parameter (str), GAFF parameter, and logP value files of the molecules.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.4281057

Authors: Donyapour, Nazanin, Hirn, Matthew, Dickson, Alex

Institution: Michigan State University

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W4393826326

Cites:

Cited by: 1

Related to: 10