A modular inverse QSAR pipeline
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Updated
May 16, 2024 - Python
A modular inverse QSAR pipeline
DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins
An interoperable Python framework for biomolecular simulation.
This repository is the collection point of reference data for the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
Design of target-focused libraries by probing continuous fingerprint space with recurrent neural networks. The repository accompanies a research paper which is currently under review (08.04.24)
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Reinforcement learning environments for drug discovery
Open Targets python framework for post-GWAS analysis
A deep learning framework for molecular docking
Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
Processing phenotypic screening data
Python-based GUI to collect Feedback of Chemist in Molecules
A collection of notebooks and scripts for the prediction of follow-up compounds in
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)
Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science
This project aims to develop a chemical probe of CHIKV-nsP3-macrodomain starting from a fragment screen
Message Passing Neural Networks for Molecule Property Prediction
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