cbi-society / cheminfotutorial1023Links
material for cheminfo tutorial
☆12Updated 2 years ago
Alternatives and similar repositories for cheminfotutorial1023
Users that are interested in cheminfotutorial1023 are comparing it to the libraries listed below
Sorting:
- ☆26Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated last week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆56Updated this week
- ☆91Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆30Updated 2 months ago
- ☆98Updated 9 months ago
- Refined and extended version of ChemTS☆120Updated 3 months ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated 4 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- The public versio☆73Updated 2 years ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- ☆52Updated 7 months ago
- ☆40Updated last year
- Computational Chemistry Workflows☆56Updated 3 years ago
- Kinase-focused fragment library☆67Updated 3 weeks ago
- ☆59Updated 2 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆42Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆51Updated 2 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆58Updated 8 months ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Updated 3 months ago
- Machine learning accelerated docking screens☆67Updated 10 months ago
- ☆77Updated 2 years ago
- ☆47Updated 5 years ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated last month
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆80Updated last month
- ☆29Updated 2 years ago