Hwoo-Kim / DeepBioisostere
Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
☆13Updated this week
Alternatives and similar repositories for DeepBioisostere:
Users that are interested in DeepBioisostere are comparing it to the libraries listed below
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆15Updated 8 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- ☆12Updated 9 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 3 weeks ago
- Python API for Pharmer☆11Updated 5 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 9 months ago
- ☆16Updated 6 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 3 months ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆20Updated last month
- ☆14Updated last year
- ☆15Updated 7 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated last month
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆18Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆11Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated 9 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆23Updated 8 months ago
- ☆26Updated last year
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆8Updated last year
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆10Updated 2 weeks ago
- ☆9Updated 4 years ago
- Energy minimization post-processing used in PoseBusters☆11Updated last year
- ☆12Updated 3 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆12Updated 3 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆12Updated 9 months ago