pqsar2cpd is a deep learning algorithm for translation of activity profiles into novel molecules.
☆29Jul 12, 2023Updated 3 years ago
Alternatives and similar repositories for pqsar2cpd
Users that are interested in pqsar2cpd are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Massively multitask stacked model for predicting activity of thousands of biological assays☆35Aug 24, 2021Updated 4 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- Structured Multi-task Learning for Molecular Property Prediction, AISTATS'22 (https://proceedings.mlr.press/v151/liu22e.html)☆14Jul 6, 2022Updated 4 years ago
- ☆11Jul 1, 2024Updated 2 years ago
- Pistoia Alliance Pharma General Ontology - One, shared and maintained upper level reference ontology for Pharma.☆20Jun 9, 2026Updated 2 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆52Mar 11, 2024Updated 2 years ago
- ☆45Aug 28, 2022Updated 3 years ago
- a package for streamlined multidomain data integration and translation based on cross-modal autoencoders architectures☆29Jul 5, 2023Updated 3 years ago
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated 2 years ago
- ☆17Jul 31, 2026Updated last week
- High level functionality to support and simplify metabolomics data annotation.☆20Updated this week
- Robust and stable clustering of molecular dynamics simulation trajectories.☆20Sep 2, 2022Updated 3 years ago
- Biological Relationships - Biorels data preparation infrastructure for biology and drug discovery☆16May 19, 2025Updated last year
- 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.
- A python module to plot secondary structure schemes☆26Mar 18, 2026Updated 4 months ago
- Code for paper on automation of discovery and synthesis of targeted molecules: https://iopscience.iop.org/article/10.1088/2632-2153/abe80…☆19Sep 18, 2021Updated 4 years ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆41Jun 12, 2026Updated last month
- FAIR Dataset Maturity model☆10Mar 20, 2023Updated 3 years ago
- R tool to analyse and integrate multiple -omics data☆16Jan 4, 2026Updated 7 months ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Dec 10, 2025Updated 8 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Jan 12, 2021Updated 5 years ago
- Monorepo for the Open Targets Platform — a data integration tool for systematic drug target identification and prioritisation☆11Updated this week
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Practical Cheminformatics Tutorials☆1,291May 2, 2026Updated 3 months ago
- A Motif Hash Based Method for Matching Crosslinkers into Peptides and Proteins☆24Jan 25, 2024Updated 2 years ago
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 10 months ago
- Code required to reproduce results from the book chapter "Machine learning from omics data" (Springer Protocols, 2021)☆15Apr 19, 2023Updated 3 years ago
- ☆99Jul 24, 2026Updated 2 weeks ago
- ☆23Dec 11, 2024Updated last year
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆64Mar 3, 2026Updated 5 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25May 21, 2026Updated 2 months ago
- Facile exploration and assessment of chemical tautomer space.☆13Aug 20, 2025Updated 11 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆10Mar 6, 2023Updated 3 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- ☆74Feb 13, 2026Updated 5 months ago
- ☆14Aug 3, 2023Updated 3 years ago
- This project is a reimplementation of the models introduced in the following papers: "Multiobjective de novo drug design with recurrent n…☆21Jul 9, 2022Updated 4 years ago
- Chemical compound registration system: lightweight, flexible, hackable☆15Mar 11, 2026Updated 5 months ago