InChI: open-source chemical structure representation algorithm

Get Your Atoms in Order–An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm.

Get Your Atoms in Order–An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm.
Schneider, Nadine; Sayle, Roger A.; Landrum, Gregory A.
J Chem Inf Model 55 2111-2120 (2015).
Science Published: (Jan/2015)
DOI: https://www.inchi-trust.org
exerpt:
A computer-aided drug design approach to discover tumour suppressor p53 protein activators for colorectal cancer therapy
Rui P.S. Patrício, Paula A. Videirab, Florbela Pereira, Bioorganic & Medicinal Chemistry 53, 116530 (2022).
DOI: https://doi.org/10.1016/j.bmc.2021.116530
Full Citation ; more papers on: Drug Design

Leave a comment