Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.
☆15May 5, 2018Updated 8 years ago
Alternatives and similar repositories for chembl
Users that are interested in chembl are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- ☆16Aug 14, 2019Updated 6 years ago
- Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data☆10Feb 7, 2017Updated 9 years ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Ipython notebook for blog post entry☆12Jul 12, 2017Updated 8 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- Code for training and inference for multitask graph convolutional networks☆25Sep 3, 2020Updated 5 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 6 months ago
- Flexible Artificial Intelligence Docking☆18Aug 27, 2025Updated 9 months ago
- ☆29Mar 16, 2023Updated 3 years ago
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated last week
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Jan 13, 2023Updated 3 years ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆40May 6, 2020Updated 6 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.☆10Jun 27, 2019Updated 6 years ago
- Solv@TUM - The Solvation Free Energy Database☆13Mar 31, 2024Updated 2 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Graph Generative Model (Pytorch implementation)☆16Jun 26, 2020Updated 5 years ago
- The implementation of Modof for Molecule Optimization☆34Sep 21, 2023Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆54Feb 27, 2022Updated 4 years ago
- 自己项目整理的目录文件，方便查找，持续更新中☆20Jul 27, 2019Updated 6 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆29Feb 4, 2019Updated 7 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 6 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
- Python interface to cd-hit☆10Feb 26, 2019Updated 7 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Compare molecular structures after energy minimization in various force fields.☆10Aug 22, 2020Updated 5 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Project for integration of OPS and the Knime workflow engine☆14Aug 12, 2015Updated 10 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆15Jan 22, 2019Updated 7 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- ☆12Jul 22, 2025Updated 10 months ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 5 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- ☆12Jul 3, 2021Updated 4 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆48Nov 2, 2021Updated 4 years ago