MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)
☆16Nov 27, 2020Updated 5 years ago
Alternatives and similar repositories for MolDesigner-Public
Users that are interested in MolDesigner-Public are comparing it to the libraries listed below
Sorting:
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 5 years ago
- LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.☆16Feb 20, 2021Updated 5 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 2 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- ☆29Jan 16, 2026Updated last month
- ☆13Dec 18, 2019Updated 6 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Oct 19, 2019Updated 6 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated 8 months ago
- Hierarchical Embedding for Drugs☆16Apr 18, 2024Updated last year
- Generative Adversarial Network: Optimization in Targeted Design☆16Apr 12, 2022Updated 3 years ago
- 💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery☆37Sep 18, 2024Updated last year
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- blogpost notebooks☆20Aug 18, 2020Updated 5 years ago
- This code trains a graph convolutional network in Torch Geometric to predict the solubility of molecules☆17Dec 16, 2020Updated 5 years ago
- My (small) research project in solubility of drug-like molecules☆17Jan 4, 2021Updated 5 years ago
- comparing drug classification methods☆22Feb 8, 2020Updated 6 years ago
- FragIt main repository☆26Apr 11, 2025Updated 10 months ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- deep protein solubility prediction☆40May 12, 2019Updated 6 years ago
- ☆22Mar 11, 2023Updated 2 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆21May 19, 2022Updated 3 years ago
- ☆24Sep 26, 2022Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆27Apr 6, 2022Updated 3 years ago
- a toolbox for the manipulation, modelling and analysis of molecular structures☆27Nov 27, 2025Updated 3 months ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 4 years ago
- xGAP is an efficient, modular, extensible and fault-tolerant pipeline for massively parallelized genomic analysis/variant discovery from …☆11Oct 21, 2020Updated 5 years ago
- ☆10May 17, 2021Updated 4 years ago
- Project for integration of OPS and the Knime workflow engine☆14Aug 12, 2015Updated 10 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Oct 16, 2018Updated 7 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Methods of druglikeness prediction☆16Nov 7, 2022Updated 3 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Sep 11, 2022Updated 3 years ago