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2 votes

Identifying Key Chemical Series, Pharmacophores, and Scaffolds in a Large SDF Dataset

To identify chemical series effectively, consider utilizing clustering techniques based on the available information at your disposal. Depending on your dataset, incorporating bioactivity or toxicity ...
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3 votes

How a beginner should start his studies in ML for chemistry application?

Your approach to ML in Chemistry is biting off more than you can chew. First, it is not necessary for a chemist to become an expert python programmer. If you study chemistry, study chemistry 95% of ...
ChemMaster's user avatar

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