KeenThera / fragment_generation
☆12Updated 2 years ago
Alternatives and similar repositories for fragment_generation:
Users that are interested in fragment_generation are comparing it to the libraries listed below
- 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
- ☆14Updated 3 years ago
- ☆13Updated 3 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆12Updated 3 years ago
- ☆9Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated 2 months ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆10Updated 6 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- ☆26Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last week
- ☆12Updated 10 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 2 weeks ago
- Python API for Pharmer☆11Updated 5 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated this week
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- ☆15Updated 8 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated 2 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
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆13Updated last month
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- AI-augmented R-group exploration in medicinal chemistry☆15Updated 6 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆15Updated 10 months ago
- ☆12Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 2 months ago