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:
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆65Updated 5 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- ☆90Updated last year
- Recursion's molecular foundation model☆57Updated 2 months ago
- A foundational package for molecular predictive modelling☆96Updated 9 months ago
- ☆30Updated 3 years ago
- Speed virtual screening by 50X☆94Updated 2 years ago
- Kinase-focused fragment library☆65Updated last month
- 3D pharmacophore signatures and fingerprints☆106Updated 3 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆41Updated 5 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆66Updated 8 months ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Simple protein-ligand complex simulation with OpenMM☆86Updated last year
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆141Updated 3 months ago
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆63Updated 6 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Molecular MHFP fingerprints for cheminformatics applications☆89Updated 2 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆64Updated 2 years ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆73Updated 11 months ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆94Updated 8 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆71Updated last year
- Python tool for generate fingerprints of a molecule☆81Updated last month
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆64Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆87Updated 3 years ago
- Community-Maintained Version of mordred☆81Updated last week
- ☆84Updated last year