f-rianjongdee / bbSelectLinks
☆12Updated last year
Alternatives and similar repositories for bbSelect
Users that are interested in bbSelect are comparing it to the libraries listed below
Sorting:
- ☆16Updated last year
- ☆26Updated 2 years ago
- ☆11Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 4 months ago
- AI-augmented R-group exploration in medicinal chemistry☆17Updated 10 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 2 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated 2 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆19Updated last week
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆17Updated 6 months ago
- Enhanced Thompson Sampling☆10Updated 3 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated 10 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…☆16Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 4 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆13Updated last year
- ☆14Updated 5 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last month
- Python API for Pharmer☆12Updated 6 years ago
- ☆22Updated 5 months ago
- ☆19Updated 7 months ago
- ☆17Updated 2 months ago
- Consensus pharmacophore for Drug Design☆11Updated 2 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 4 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 10 months ago
- ☆12Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year