Recent Advances in Machine-Learning-Based Chemoinformatics: A Comprehensive Review

نویسندگان

چکیده

In modern drug discovery, the combination of chemoinformatics and quantitative structure–activity relationship (QSAR) modeling has emerged as a formidable alliance, enabling researchers to harness vast potential machine learning (ML) techniques for predictive molecular design analysis. This review delves into fundamental aspects chemoinformatics, elucidating intricate nature chemical data crucial role descriptors in unveiling underlying properties. Molecular descriptors, including 2D fingerprints topological indices, conjunction with relationships (SARs), are pivotal unlocking pathway small-molecule discovery. Technical intricacies developing robust ML-QSAR models, feature selection, model validation, performance evaluation, discussed herewith. Various ML algorithms, such regression analysis support vector machines, showcased text their ability predict comprehend between structures biological activities. serves comprehensive guide researchers, providing an understanding synergy QSAR, ML. Due embracing these cutting-edge technologies, holds promise expediting discovery novel therapeutic agents pharmaceutical sciences.

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ژورنال

عنوان ژورنال: International Journal of Molecular Sciences

سال: 2023

ISSN: ['1661-6596', '1422-0067']

DOI: https://doi.org/10.3390/ijms241411488