SeonghwanSeo / BBARLinks
Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
☆33Updated 5 months ago
Alternatives and similar repositories for BBAR
Users that are interested in BBAR are comparing it to the libraries listed below
Sorting:
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆43Updated last year
- ☆55Updated last year
- ☆56Updated 2 years ago
- ☆17Updated 2 years ago
- Ligand bioactivity prediction☆58Updated last year
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆19Updated 8 months ago
- ☆51Updated 4 months ago
- ☆25Updated 3 years ago
- ☆17Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆40Updated 2 years ago
- ☆25Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- ☆32Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- ☆25Updated last year
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆32Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last week
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- ☆16Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 4 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆20Updated last year
- ☆46Updated 4 years ago
- ☆27Updated last year
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- The official repository of Uni-pKa☆72Updated 5 months ago