Datagrok repository for ADMET property evaluation
☆29Feb 21, 2025Updated last year
Alternatives and similar repositories for admetica
Users that are interested in admetica are comparing it to the libraries listed below
Sorting:
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated 10 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 3 years ago
- ☆12Jul 5, 2024Updated last year
- ☆14Jul 7, 2025Updated 8 months ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆20Aug 15, 2025Updated 6 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆270Feb 22, 2026Updated 2 weeks ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆61Dec 17, 2025Updated 2 months ago
- Public package repository for the Datagrok.ai platform☆67Updated this week
- ☆13May 15, 2024Updated last year
- Toolkit for large scale ADMET modelling☆25Mar 2, 2026Updated last week
- A simple Python package to visualize and explain RDKit SlogP_VSA, SMR_VSA, EState_VSA, VSA_EState descriptor and atomic contributions☆12Jan 15, 2026Updated last month
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- ☆33Jun 10, 2025Updated 8 months ago
- ☆37Jun 4, 2024Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆21Feb 20, 2025Updated last year
- Clusters protein chains based on CA distance difference☆16Feb 4, 2025Updated last year
- Python based scripts for D3R grand challenge 2 analysis☆16Apr 25, 2017Updated 8 years ago
- An open library to work with pharmacophores.☆49Jul 6, 2023Updated 2 years ago
- ☆22Apr 7, 2023Updated 2 years ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 9 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆52Nov 5, 2025Updated 4 months ago
- ☆93Aug 23, 2024Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Oct 15, 2024Updated last year
- Machine learning workflows for the OpenADMET project☆43Updated this week
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆220Updated this week
- ☆44Jan 15, 2026Updated last month
- Language models for drug discovery using torchrl☆115Sep 16, 2025Updated 5 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆30Sep 17, 2025Updated 5 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆68Nov 6, 2025Updated 4 months ago
- Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.☆51Nov 12, 2025Updated 3 months ago
- Ligand-Protein Interaction Mapping☆81May 1, 2025Updated 10 months ago
- fastsolv python package, website, and paper code☆40Aug 27, 2025Updated 6 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Feb 20, 2024Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated 3 weeks ago
- A tutorials suite for BioSimSpace.☆35Oct 22, 2025Updated 4 months ago
- ☆25Jan 16, 2024Updated 2 years ago
- ☆30Feb 6, 2026Updated last month