Hwoo-Kim / DeepBioisostere
Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
☆12Updated 5 months ago
Related projects: ⓘ
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆13Updated 3 months ago
- ☆11Updated 4 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 4 months ago
- ☆15Updated last month
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆22Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆16Updated last month
- Python API for Pharmer☆11Updated 5 years ago
- A tutorials suite for BioSimSpace.☆14Updated 3 weeks ago
- WaterDock-2.0 implementation with Akshay Sridhar☆14Updated 10 months ago
- ☆9Updated 2 years ago
- ☆14Updated 9 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆16Updated last year
- ☆28Updated 2 months ago
- ☆25Updated last year
- Automate MD associated calculations☆22Updated this week
- SE(3)-equivariant point cloud networks for virtual screening☆10Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆10Updated 6 months ago
- ☆13Updated 2 years ago
- ☆17Updated 2 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆29Updated this week
- Scaffold decoration and fragment linking with chemical language models and RL☆22Updated 4 months ago
- ☆13Updated last year
- Kinome-wide structural pocket similarity☆10Updated last year
- Python optimisation of atomistic ligand charges to maximize receptor binding affinity☆12Updated 4 years ago
- ☆11Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆42Updated 2 years ago
- ☆12Updated 8 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features☆15Updated 3 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated 10 months ago