CDDLeiden / DrugEx
De Novo Drug Design with RNNs and Transformers
☆140Updated 5 months ago
Alternatives and similar repositories for DrugEx:
Users that are interested in DrugEx are comparing it to the libraries listed below
- Some useful RDKit functions☆171Updated this week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆181Updated 3 weeks ago
- Scoring of shape and ESP similarity with RDKit☆214Updated last month
- A script to run structural alerts using the RDKit and ChEMBL☆139Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆188Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆231Updated 3 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- ☆125Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month
- QSARtuna: QSAR model building with the optuna framework☆122Updated 6 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆187Updated 3 months ago
- ☆162Updated 3 years ago
- ☆200Updated 7 months ago
- ☆57Updated this week
- ☆86Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last month
- CReM: chemically reasonable mutations framework☆231Updated last month
- ChEMBL database structure pipelines☆202Updated 8 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆197Updated 2 months ago
- Python for chemoinformatics☆110Updated 4 years ago
- Official repository for the Deep Docking protocol☆119Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆172Updated 9 months ago
- 3D pharmacophore signatures and fingerprints☆103Updated 4 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆114Updated 2 years ago
- RDKit related blog posts, notebooks, and data.☆136Updated last week
- A python package for chemical space visualization.☆141Updated 4 months ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆176Updated 3 years ago
- ☆112Updated 9 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆167Updated last month