PatWalters / resources_2025Links
Machine Learning in Drug Discovery Resources 2024
☆241Updated 6 months ago
Alternatives and similar repositories for resources_2025
Users that are interested in resources_2025 are comparing it to the libraries listed below
Sorting:
- ☆218Updated last year
- Protein Ligand INteraction Dataset and Evaluation Resource☆254Updated 4 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆228Updated last month
- Let LLM run your MDs.☆228Updated last month
- A Python package for processing molecules with RDKit in scikit-learn☆207Updated last week
- scikit-learn classes for molecular vectorization using RDKit☆193Updated 2 months ago
- List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fie…☆255Updated last week
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆175Updated 3 weeks ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆273Updated last year
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆157Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆446Updated 2 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆199Updated last month
- Interface for AutoDock, molecule parameterization☆304Updated last week
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆167Updated last month
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆186Updated 3 years ago
- Protein-ligand structure prediction☆229Updated 2 months ago
- Foster the development of impactful AI models in drug discovery.☆138Updated 2 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆308Updated 3 weeks ago
- Some useful RDKit functions☆205Updated last month
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆170Updated 2 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆267Updated last year
- Learning Universal Representations of Intermolecular Interactions with ATOMICA☆187Updated last month
- Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking☆71Updated 9 months ago
- Cloud-based molecular simulations for everyone☆452Updated 3 weeks ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆85Updated 4 months ago
- Official repository for the Deep Docking protocol☆123Updated last year
- A single model for all your molecular design tasks☆151Updated last month
- A curated list of resources for machine learning for small-molecule drug discovery☆228Updated last year
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆589Updated this week
- PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.☆173Updated 7 months ago