blackmints / InteractionNetLinks
☆12Updated 5 years ago
Alternatives and similar repositories for InteractionNet
Users that are interested in InteractionNet are comparing it to the libraries listed below
Sorting:
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- Python optimisation of atomistic ligand charges to maximize receptor binding affinity☆12Updated 5 years ago
- Open source code for DyScore☆20Updated 3 years ago
- ☆17Updated 3 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆27Updated 2 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 8 months ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 3 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 8 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Updated 3 years ago
- Protein surface topographical mapping tool☆29Updated 2 years ago
- ☆49Updated 5 years ago
- ☆14Updated 4 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- ☆23Updated 5 years ago
- ☆26Updated 3 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆34Updated 10 months ago
- ☆17Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆56Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 weeks ago
- ☆57Updated last year
- ☆30Updated 3 weeks ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 4 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- ☆25Updated 2 months ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 4 years ago
- ☆19Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Energy minimization post-processing used in PoseBusters☆14Updated 10 months ago