☆13May 15, 2024Updated last year
Alternatives and similar repositories for bbSelect
Users that are interested in bbSelect are comparing it to the libraries listed below
Sorting:
- ☆20Jul 3, 2024Updated last year
- ☆18Aug 5, 2023Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- ☆92Aug 23, 2024Updated last year
- ☆13Oct 9, 2024Updated last year
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 10 months ago
- ☆12Jul 5, 2024Updated last year
- ☆14Dec 31, 2024Updated last year
- LillyMol Public Code☆16Updated this week
- Code available for the quantitative pharmacophores☆12Sep 7, 2022Updated 3 years ago
- ☆12Oct 9, 2024Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- A fragment-based molecular assembly toolkit☆43Dec 4, 2025Updated 2 months ago
- A Python tool for creating and downsampling chemical pointclouds.☆13Apr 18, 2025Updated 10 months ago
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆14Mar 14, 2025Updated 11 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- ☆17Jul 30, 2024Updated last year
- Energy minimization post-processing used in PoseBusters☆14Apr 4, 2025Updated 10 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- A tutorials suite for BioSimSpace.☆34Oct 22, 2025Updated 4 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated 9 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆20Feb 20, 2025Updated last year
- Diffusion-based molecule conformer generation☆46Apr 22, 2024Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated last week
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆69Nov 20, 2023Updated 2 years ago
- PyMOL Plugin for displaying polar contacts☆18Mar 11, 2019Updated 6 years ago
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated 10 months ago
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆21Jun 2, 2023Updated 2 years ago
- ☆22Jan 5, 2025Updated last year
- ☆22Apr 7, 2023Updated 2 years ago
- Scripts to do docking, single virtual screening, and etc.☆21Dec 19, 2023Updated 2 years ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 8 months ago
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated last year
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Jul 2, 2024Updated last year
- ☆70Jul 19, 2023Updated 2 years ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆31Oct 23, 2025Updated 4 months ago