Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling.

ABSTRACT: The rapid increase of publicly available chemical structures and associated experimental data presents a valuable opportunity to build robust QSAR models for applications in different fields. However, the common concern is the quality of both the chemical structure information and associated experimental data. This is especially true when those data are collected from multiple sources as chemical substance mappings can contain many duplicate structures and molecular inconsistencies. Such issues can impact the resulting molecular descriptors and their mappings to experimental data and, subsequently, the quality of the derived models in terms of accuracy, repeatability, and reliability. Herein we describe the development of an automated workflow to standardize chemical structures according t

SUBMITTER: Mansouri K 

PROVIDER: S-EPMC10880251 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature