joewah / PheSAExamplesLinks
☆11Updated last year
Alternatives and similar repositories for PheSAExamples
Users that are interested in PheSAExamples are comparing it to the libraries listed below
Sorting:
- 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
- ☆17Updated 2 months ago
- ☆16Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last month
- ☆12Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated 11 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 5 months ago
- ML-guided visual inspection for molecular docking☆18Updated 2 months ago
- ☆12Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 4 months ago
- ☆22Updated 6 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆26Updated 2 months ago
- ☆26Updated 2 years ago
- ☆16Updated 10 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- ☆20Updated 3 weeks ago
- ☆12Updated 3 years ago
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆13Updated 6 months ago
- ☆12Updated 9 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆19Updated 9 months ago
- Consensus pharmacophore for Drug Design☆11Updated this week
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆20Updated this week
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 10 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 5 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆18Updated last year
- Enhanced Thompson Sampling☆10Updated 4 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆17Updated 7 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated last year
- ☆25Updated last year