chupvl / awesome-ls-ventures
Awesome list of the data and AI/ML related projects with direct Life Science Companies participation
☆31Updated this week
Related projects: ⓘ
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆77Updated 3 weeks ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆49Updated 4 months ago
- Practical Cheminformatics Blog Posts☆52Updated 3 weeks ago
- Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking☆44Updated this week
- Fast and accurate molecular docking with an AI pose scoring function☆36Updated 7 months ago
- A foundational package for molecular predictive modelling☆83Updated last week
- Python for chemoinformatics☆50Updated 5 years ago
- Compilation of chemoinformatics and machine learning techniques☆50Updated 11 months ago
- ☆82Updated last year
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆56Updated 3 months ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆57Updated 3 weeks ago
- Structure prediction of alternative protein conformations☆66Updated 3 weeks ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆17Updated 7 months ago
- Kinase-focused fragment library☆61Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆36Updated this week
- scikit-learn classes for molecular vectorization using RDKit☆102Updated 4 months ago
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆82Updated this week
- ☆69Updated 7 months ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆32Updated this week
- Collection of scripts / notebooks to reliably select datasets☆26Updated 7 months ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆52Updated last month
- pythonic interface to virtual screening software☆84Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆24Updated 2 years ago
- Thompson Sampling☆49Updated 2 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR24)☆43Updated last month
- ☆62Updated 3 years ago
- ☆30Updated 4 years ago
- Foster the development of impactful AI models in drug discovery.☆75Updated this week
- ☆74Updated 7 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆56Updated last year