cimm-kzn / 3D-MIL-QSARLinks
Ligand bioactivity prediction
☆58Updated 11 months ago
Alternatives and similar repositories for 3D-MIL-QSAR
Users that are interested in 3D-MIL-QSAR are comparing it to the libraries listed below
Sorting:
- ☆76Updated last year
- Thompson Sampling☆69Updated 2 months ago
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- The graph-convolutional neural network for pka prediction☆79Updated last year
- ☆56Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Kinase-focused fragment library☆65Updated last week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 3 months ago
- ☆45Updated 4 years ago
- ☆64Updated 4 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 3 months ago
- ☆81Updated 10 months ago
- ☆56Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Mordred port in cpp☆50Updated 4 months ago
- 3D ligand-based pharmacophore modeling☆49Updated 2 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- The official repository of Uni-pKa☆63Updated 3 months ago
- ☆51Updated 4 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆104Updated 2 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 3 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- ☆34Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆72Updated this week
- ☆54Updated 4 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year