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Cheminformatics and Molecular Modeling
Journal of Molecular and Genetic Medicine, 2015 More than fifty years have passed since the field of Quantitative Structure-Activity Relationships (QSAR) modeling was founded by Corwin Hansch [1]. Initially conceptualized as the logical extension of physical organic chemistry, QSAR modeling has grown, diversified, and evolved from application to small series of congeneric compounds using relatively ...
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Helping to improve the practice of cheminformatics [PDF]
Journal of Cheminformatics, 2017 Rajarshi Guha, Egon L. Willighagen
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Correction: Integrating artificial intelligence and manual curation to enhance bioassay annotations in ChEMBL. [PDF]
J CheminformSmit I +8 more
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Could nucleocapsid be a next-generation COVID-19 vaccine candidate?
International Journal of Infectious Diseases, 2022 Bryan Saldivar-Espinoza +3 more
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CBR-db: A Cheminformatic Database for Biochemical Reaction Analysis. [PDF]
ACS Synth BiolSlocombe L +4 more
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IRACEMA: A Database Management System for Bioactive Compounds Obtained and Characterized by Brazilian Researchers. [PDF]
ACS OmegaLourenço TA +8 more
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graphpancake: a Python package for representing organic molecules as molecular graphs utilizing electronic structure theory. [PDF]
J CheminformSil S, Maskeri MA, Scheidt KA.
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Democratizing Artificial Intelligence in Toxicology: Real-World Applications and Automated Computational Workflows. [PDF]
Chem Res ToxicolMansouri K +3 more
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