oxpig / DeLinkerLinks
☆133Updated 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☆125Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆90Updated last year
- 3D pharmacophore signatures and fingerprints☆111Updated 6 months ago
- Diffusion model based protein-ligand flexible docking method☆114Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Novel molecules from a reference shape!☆83Updated last year
- ☆58Updated 2 years ago
- ☆169Updated 3 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Updated 2 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆151Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Python3 translation of AutoDockTools☆129Updated last year
- ☆109Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆101Updated 3 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
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆80Updated 4 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 11 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆94Updated 2 weeks ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 5 years ago
- Ligand Binding Site detection using Deep Learning☆110Updated 6 months ago
- ☆125Updated last year
- pythonic interface to virtual screening software☆91Updated 2 months ago
- De novo drug design with deep interactome learning☆40Updated 5 months ago
- ☆38Updated 4 years ago
- Trained caffe models☆95Updated 2 years ago
- ☆31Updated 3 years ago
- De Novo Drug Design with RNNs and Transformers☆158Updated last month
- graph generative model for molecule☆39Updated 5 years ago