The q-RASPR approach for predicting the property and fate of persistent organic pollutants
Scientific ReportsThis study presents a quantitative read-across structure-property relationship (q-RASPR) approach that integrates the chemical similarity information used in read-across with traditional quantitative structure-property relationship (QSPR) models.
Chia Ming Chang +4 more
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New derivatives of sulfonylhydrazone as potential antitumor agents: Design, synthesis and cheminformatics evaluation [PDF]
, 2021 Dima A. Sabbah +7 more
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JavaScript for Cheminformatics
, 2008 Regular readers of this blog know that one of its recurring themes is the convergence of Web technologies and chemical information. Although several articles describe how Ruby and Java can be applied to cheminformatics, one language has never been featured: JavaScript. JavaScript is both the default language of the Web client, and a language of growing
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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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Cheminformatics Tools to Evaluate Drug-Protein Interactions and Observe Structure-Activity Relationships to Identify New Molecular Entities for The Treatment of Ocular Diseases [PDF]
Ruchika Jaral
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Too sweet: cheminformatics for deglycosylation in natural products
, 2020 Jonas Schaub +3 more
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, 2008 How can the above atropisomers be represented without using explicit 3D coordinates?
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Harnessing the potential of natural products in drug discovery from a cheminformatics vantage point
, 2017 Tiago Rodrigues
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ChatMolData: A Multimodal Agent for Automatic Molecular Data Processing
Advanced Intelligent SystemsIn recent years, the development of large language models (LLMs) has revolutionized various fields of natural science. However, their application in dealing with various molecular data remains constrained due to the reliance on single‐modality inputs and
Yi Yu +5 more
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UnixJunkie/consent: release for publication in journal of Cheminformatics
, 2017 Francois Berenger
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