Genentech / SASSLinks
☆12Updated last year
Alternatives and similar repositories for SASS
Users that are interested in SASS are comparing it to the libraries listed below
Sorting:
- AI-augmented R-group exploration in medicinal chemistry☆20Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆14Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 3 weeks ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆26Updated last month
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆18Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- ☆13Updated last year
- ML-guided visual inspection for molecular docking☆21Updated 7 months ago
- ☆13Updated last year
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆14Updated 4 months ago
- ☆39Updated 5 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 9 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Enhanced Thompson Sampling☆12Updated 9 months ago
- ☆12Updated last year
- A Python tool for creating and downsampling chemical pointclouds.☆12Updated 8 months ago
- ☆19Updated 7 months ago
- ☆35Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆55Updated last month
- ☆26Updated 11 months ago