Structure–Kinetic Relationship for Drug Design Revealed by a PLS Model with Retrosynthesis-Based Pre-Trained Molecular Representation and Molecular Dynamics Simulation

[Image: see text] Drug design based on kinetic properties is growing in application. Here, we applied retrosynthesis-based pre-trained molecular representation (RPM) in machine learning (ML) to train 501 inhibitors of 55 proteins and successfully predicted the dissociation rate constant (k(off)) val...

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Detalles Bibliográficos
Autores principales: Zhou, Feng, Yin, Shiqiu, Xiao, Yi, Lin, Zaiyun, Fu, Weiqiang, Zhang, Yingsheng J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10210189/
https://www.ncbi.nlm.nih.gov/pubmed/37251166
http://dx.doi.org/10.1021/acsomega.3c02294

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