TuomoKalliokoski / HASTENLinks
Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
☆39Updated last year
Alternatives and similar repositories for HASTEN
Users that are interested in HASTEN are comparing it to the libraries listed below
Sorting:
- ☆54Updated 4 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆34Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- ☆48Updated 2 months ago
- ☆45Updated 4 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆17Updated last year
- Open-source online virtual screening tools for large databases☆27Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last month
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- ☆27Updated 3 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- 3D ligand-based pharmacophore modeling☆49Updated 2 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- Fully automated high-throughput MD pipeline☆61Updated 3 weeks ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- 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
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- ☆16Updated last year
- An open library to work with pharmacophores.☆45Updated 2 years ago
- ☆26Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 5 months ago