oxpig / DeLinkerLinks
☆135Updated 3 years ago
Alternatives and similar repositories for DeLinker
Users that are interested in DeLinker are comparing it to the libraries listed below
Sorting:
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆129Updated 2 years ago
- ☆174Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 8 months ago
- ☆64Updated 2 years ago
- Novel molecules from a reference shape!☆82Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆85Updated 6 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…☆186Updated 3 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆182Updated 2 years ago
- ☆32Updated 3 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- ☆112Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆155Updated 2 years ago
- Python3 translation of AutoDockTools☆131Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- pythonic interface to virtual screening software☆91Updated 5 months ago
- Diffusion model based protein-ligand flexible docking method☆117Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆97Updated 3 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆68Updated last year
- De Novo Drug Design with RNNs and Transformers☆165Updated 2 weeks ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Updated 5 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆222Updated 2 weeks ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆107Updated last week
- ☆89Updated last year
- Speed virtual screening by 50X☆97Updated 2 years ago
- ☆132Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆205Updated 11 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆203Updated 2 years ago