MobleyLab / DEL_analysisLinks
Code to analyze the data from DNA-encoded libraries (DELs)
☆11Updated 2 years ago
Alternatives and similar repositories for DEL_analysis
Users that are interested in DEL_analysis are comparing it to the libraries listed below
Sorting:
- ☆62Updated 8 months ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- ☆60Updated 2 years ago
- rdkit scripts making life easier☆75Updated last week
- ☆91Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆42Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 5 months ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆64Updated last year
- Thompson Sampling☆78Updated 7 months ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- BitBIRCH clustering algorithm☆115Updated last month
- ☆78Updated 4 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆83Updated 4 months ago
- Kinase-focused fragment library☆67Updated 3 weeks ago
- ☆31Updated last year
- ☆32Updated 3 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated 4 months ago
- ☆97Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆72Updated 3 weeks ago
- ☆77Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆45Updated 6 months ago