insitro / insitro-researchLinks
insitro's repository for public research code and data
β23Updated last month
Alternatives and similar repositories for insitro-research
Users that are interested in insitro-research are comparing it to the libraries listed below
Sorting:
- substructure search in large combinatorial spaces using openchemlibβ22Updated 2 weeks ago
- π₯ PyTorch implementation of GNINA scoring function for molecular dockingβ66Updated 3 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)β42Updated last year
- Fast and accurate molecular docking with an AI pose scoring functionβ40Updated last year
- Fragment-based Molecular Expansionβ20Updated last year
- A foundational package for molecular predictive modellingβ96Updated 8 months ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screeningβ49Updated 6 years ago
- Collection of scripts / notebooks to reliably select datasetsβ28Updated last year
- Recursion's molecular foundation modelβ50Updated 3 weeks ago
- β33Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vinaβ48Updated last week
- β88Updated last year
- Open-source tool for synthons-based library design.β79Updated 5 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.β65Updated 3 months ago
- β48Updated 5 months ago
- Subpocket-based fingerprint for kinase pocket comparisonβ34Updated last year
- Reaction SMILES-AA mapping via language modellingβ29Updated 9 months ago
- β48Updated last month
- β30Updated 3 years ago
- Awesome list of the data and AI/ML related projects with direct Life Science Companies participationβ34Updated 9 months ago
- Kinase-focused fragment libraryβ65Updated last week
- A knowledge-based method for determining small molecule binding "hotspots".β37Updated last year
- pythonic interface to virtual screening softwareβ87Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamicsβ19Updated last year
- β64Updated 4 years ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptidesβ71Updated 10 months ago
- β20Updated 2 years ago
- Integrated physics-based and ligand-based modeling.β62Updated 3 years ago
- Kinaseβdrug binding prediction with calibrated uncertainty quantificationβ23Updated last year
- Thompson Samplingβ69Updated last month