f-rianjongdee / bbSelectLinks
☆13Updated last year
Alternatives and similar repositories for bbSelect
Users that are interested in bbSelect are comparing it to the libraries listed below
Sorting:
- ☆17Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 5 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- Enhanced Thompson Sampling☆11Updated 7 months ago
- ☆12Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 8 months 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
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆24Updated 2 months ago
- ☆25Updated 9 months ago
- ☆19Updated 8 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 7 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 10 months ago
- ☆19Updated 5 months ago
- ML-guided visual inspection for molecular docking☆20Updated 5 months ago
- ☆26Updated 2 years ago
- ☆12Updated 2 years ago
- ☆22Updated 10 months ago
- ☆15Updated 11 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Consensus pharmacophore for Drug Design☆14Updated 2 months ago
- ☆12Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆17Updated 2 years ago
- A tutorials suite for BioSimSpace.☆30Updated 3 weeks ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago
- Examples of MolScore implementations☆11Updated last year