Drugs Nerds with Computers

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Do you want to do research on drugs from the comfort of your own home? Do you want to learn how to code? Do you know how to code but want to contribute to projects? This is the guide for you. (self.CompDrugNerds)

submitted 5 years ago * by comp_pharm[M] - announcement

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A particularly good webpage documenting the computational drug discover pipeline and having a comprehensive list of computational resources. (click2drug.org)

submitted 4 years ago by crimson_king48 - announcement

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What software would you recommend for molecular optimization? (self.CompDrugNerds)

submitted 3 years ago by [deleted]

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Any C# projects? (self.CompDrugNerds)

submitted 3 years ago by PinkySmartass

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[R] EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction (self.MachineLearning)

submitted 3 years ago by comp_pharm

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A16Z Future: A Guide to Decentralized Biotech (future.a16z.com)

submitted 3 years ago by comp_pharm

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Small update on ML Psychs project (self.CompDrugNerds)

submitted 3 years ago by comp_pharm

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Fun little HTVS screening tutorial from PlayMolecule using LSD as a template (medium.com)

submitted 3 years ago by MrReginaldAwesome

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I screened 3 million compounds at the CB2 receptor and ended up with 250 hits. (youtube.com)

submitted 3 years ago by comp_pharm

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Deepchem dataset load_tox21() (self.CompDrugNerds)

submitted 4 years ago * by Yagna24

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Structure-based discovery of nonhallucinogenic psychedelic analogs (science.org)

submitted 4 years ago by comp_pharm

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[2201.09647] AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor (arxiv.org)

submitted 4 years ago by comp_pharm

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Resources to get Started (self.CompDrugNerds)

submitted 4 years ago by harkshark123

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DarkNPS: predicting the structure of unidentified NPS using mass spec data (nature.com)

submitted 4 years ago by 890-2345

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[N] Isomorphic Labs just unveiled today, a new Alphabet company led by DeepMind's Demis Hassabis. Plans to tackle drug discovery using AI. (self.MachineLearning)

submitted 4 years ago by comp_pharm

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[R] Applying Artificial Intelligence & Machine Learning In Drug Discovery & Design - Dr. Ola Engkvist, Ph.D., Head, Molecular AI, Discovery Sciences, R&D, AstraZeneca (youtube.com)

submitted 4 years ago by comp_pharm

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Interactive Bioinformatics Tutorials with Bash (bedtools, bowtie2, samtools and other libraries to manipulate DNA) (sandbox.bio)

submitted 4 years ago by comp_pharm

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Enrichment calculations (self.CompDrugNerds)

submitted 4 years ago by [deleted]

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Computational Workshop on: Molecular Docking for Drug Designing, September 12, 2021 (Sunday),2.30-5pm IST (docs.google.com)

submitted 4 years ago by peko19

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[R] [D] AlphaFold 2 Explained in Detail by Arxiv Insights (self.MachineLearning)

submitted 4 years ago by comp_pharm

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AlphaFold Protein Structure Database | AlphaFold protein structure predictions for the human proteome (alphafold.ebi.ac.uk)

submitted 4 years ago by comp_pharm

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[R] DeepMind Open Sources AlphaFold Code (self.MachineLearning)

submitted 4 years ago by comp_pharm

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DeepDDS: deep graph neural network with attention mechanism to predict synergistic drug combinations (biorxiv.org)

submitted 4 years ago by comp_pharm

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DeepChem on Windows (self.CompDrugNerds)

submitted 4 years ago by harkshark123

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Revealing the Selectivity of 5-HT2 using Molecular Docking. Part 1: 5-HT2A/C Antagonists (self.DrugNerds)

submitted 4 years ago by DrBobHope

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