Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that do not yet have high-quality 3D structures available.
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Jul 20, 2023 - Python
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drugdesign
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Create a bioactivity prediction model using molecular descriptors (PADEL) and supervised machine learning (ML).
machine-learning bioinformatics deep-learning chemistry biology pharmacology regression discovery datascience drugdesign randomforest drug machinelearning chemoinformatics pharmacy biotechnology machinelearning-python drugdiscovery
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Sep 10, 2022 - Jupyter Notebook
Using deep learning to generate novel molecules as candidates for binding with coronavirus protease
recurrent-neural-networks artificial-intelligence drugdesign artificial-neural-networks machinelearning deeplearning coronavirus
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Aug 1, 2020 - Jupyter Notebook
Predictive model for Bioactivity of lead compounds
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Jul 2, 2025 - Jupyter Notebook
Manon Réau, Bonvin Lab, CSB, UU, CNAM, GBCM, NR-DBIND, CADD, drug design, chemoinformatics, Theranalpha, TNF, Nuclear Receptors, negative data, benchmark
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Jul 3, 2023 - SCSS
drug design university project by group nr 4
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Feb 6, 2017
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