CDDLeiden / DrugExLinks
De Novo Drug Design with RNNs and Transformers
☆151Updated 10 months ago
Alternatives and similar repositories for DrugEx
Users that are interested in DrugEx are comparing it to the libraries listed below
Sorting:
- ☆167Updated 3 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆123Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆194Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆226Updated last month
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆197Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆252Updated 4 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆147Updated 2 years ago
- ☆95Updated last year
- QSARtuna: QSAR model building with the optuna framework☆138Updated 11 months ago
- ☆131Updated 2 years ago
- Some useful RDKit functions☆203Updated 2 weeks ago
- 3D pharmacophore signatures and fingerprints☆108Updated 4 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆198Updated 8 months ago
- CReM: chemically reasonable mutations framework☆245Updated last month
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆217Updated 3 weeks ago
- RDKit related blog posts, notebooks, and data.☆143Updated last week
- The graph-convolutional neural network for pka prediction☆88Updated last year
- ☆58Updated 6 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆198Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆93Updated 6 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆193Updated 7 months ago
- Implementations of different GNNs from scratch for chemists☆149Updated 3 weeks ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- ☆124Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆210Updated last month
- ☆216Updated last year
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆166Updated 2 weeks 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…☆183Updated 3 years ago
- ☆58Updated 2 years ago