ncats / ncats-adme
The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.nih.gov/adme/home
☆34Updated this week
Alternatives and similar repositories for ncats-adme:
Users that are interested in ncats-adme are comparing it to the libraries listed below
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆32Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆38Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆28Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆37Updated last year
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated last month
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆45Updated 4 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆41Updated 2 months ago
- ☆34Updated last year
- pythonic interface to virtual screening software☆86Updated last year
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆48Updated 3 weeks ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- Synthetic Bayesian Classification☆41Updated 4 years ago
- ☆85Updated 2 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Mordred port in cpp☆48Updated last month
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last week
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆19Updated 2 years ago
- ☆17Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆51Updated last month
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year