insitro / insitro-researchLinks
insitro's repository for public research code and data
☆24Updated 3 months ago
Alternatives and similar repositories for insitro-research
Users that are interested in insitro-research are comparing it to the libraries listed below
Sorting:
- Recursion's molecular foundation model☆59Updated 2 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆68Updated 5 months ago
- A foundational package for molecular predictive modelling☆96Updated 10 months ago
- ☆91Updated last year
- ☆84Updated last year
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- pythonic interface to virtual screening software☆89Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- ☆30Updated 3 years ago
- 📽️ Game-changing scripts for molecular visualization — produce Hollywood-quality visuals with scientific accuracy and cinematic impact☆48Updated this week
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Kinase-focused fragment library☆65Updated last month
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆37Updated last month
- 3D pharmacophore signatures and fingerprints☆107Updated 3 months ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆95Updated 8 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆72Updated last year
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- Simple protein-ligand complex simulation with OpenMM☆86Updated last year
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆30Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Reaction SMILES-AA mapping via language modelling☆29Updated 11 months ago
- ☆33Updated last year
- Calculation of interatomic interactions in molecular structures☆77Updated 3 years ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆64Updated this week
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- Integrated physics-based and ligand-based modeling.☆64Updated 3 years ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆41Updated 5 years ago
- Thompson Sampling☆74Updated 3 months ago
- FreeSASA Python Module☆56Updated 2 weeks ago