iktos / generation-under-synthetic-constraintLinks
☆19Updated last year
Alternatives and similar repositories for generation-under-synthetic-constraint
Users that are interested in generation-under-synthetic-constraint are comparing it to the libraries listed below
Sorting:
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 10 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 8 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- ☆35Updated last year
- ☆47Updated 5 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- ☆23Updated 4 years ago
- ☆12Updated 4 years ago
- ☆13Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- ☆17Updated last year
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Updated 3 years ago
- ☆27Updated 2 years ago
- AutoCorrelation of Pharmacophore Features☆15Updated 2 years ago
- ☆25Updated 9 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆25Updated 3 months ago
- ☆12Updated last year
- ☆27Updated this week
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- 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
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated last year
- ☆12Updated 5 years ago