BioChemAI / DeepBlock
This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via Reactive Building Blocks"
☆15Updated 4 months ago
Alternatives and similar repositories for DeepBlock:
Users that are interested in DeepBlock are comparing it to the libraries listed below
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆22Updated 3 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆31Updated 4 months ago
- ☆9Updated 4 months ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆26Updated 7 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- ☆21Updated 4 months ago
- Code used to mine surfaces.☆12Updated this week
- ☆23Updated 7 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆35Updated last week
- ☆20Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆18Updated 2 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 8 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆21Updated 2 months ago
- ☆32Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated last week
- few-shot compound activity regression☆13Updated 6 months ago
- ☆16Updated 6 months ago
- ☆49Updated last year
- Kinase–drug binding prediction with calibrated uncertainty quantification☆24Updated last year
- Fragment-based Molecular Expansion☆20Updated last year
- ☆29Updated 10 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆25Updated 2 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆47Updated last month
- ☆54Updated last year
- BioLiP2 database curation and web interface☆23Updated this week
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated 11 months ago
- ☆22Updated 6 months ago