f-rianjongdee / bbSelect
☆12Updated 10 months ago
Alternatives and similar repositories for bbSelect:
Users that are interested in bbSelect are comparing it to the libraries listed below
- ☆11Updated 8 months ago
- ☆16Updated 8 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated this week
- AI-augmented R-group exploration in medicinal chemistry☆15Updated 6 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆10Updated 6 months ago
- ☆26Updated 2 years ago
- ☆16Updated 7 months ago
- Python API for Pharmer☆11Updated 5 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 10 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated 3 weeks 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…☆13Updated 9 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated this week
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 2 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- ☆12Updated last year
- ☆13Updated 3 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆13Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆14Updated last month
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last week
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- ☆9Updated 4 years ago
- ☆14Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 10 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 4 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- ☆9Updated 4 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago