Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design
☆14Apr 22, 2021Updated 5 years ago
Alternatives and similar repositories for De-Novo-Drug-Design
Users that are interested in De-Novo-Drug-Design are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆13Feb 24, 2022Updated 4 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆17Mar 20, 2023Updated 3 years ago
- Scripts to perform analysis in Agreement between two large pan-cancer CRISPR-Cas9 gene dependency datasets☆13Dec 5, 2019Updated 6 years ago
- A multi-model framework for blood-brain barrier permeability discovery☆17Jun 6, 2022Updated 4 years ago
- ☆15Apr 4, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 4 years ago
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆42Oct 20, 2022Updated 4 years ago
- Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.☆13Aug 12, 2025Updated last year
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting☆18Jan 20, 2020Updated 6 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆14Apr 29, 2020Updated 6 years ago
- Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS☆22Jun 24, 2026Updated 4 months ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- Detect and identify different species of harmful algae within natural water in real-time with AI and a camera (i.e., ESP32-CAM, smartphon…☆16Apr 30, 2026Updated 6 months 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.
- ☆11Jan 26, 2026Updated 9 months ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Hackintosh for Lenovo ThinkCentre M90n-1☆10Aug 10, 2020Updated 6 years ago
- blogpost notebooks☆20Aug 18, 2020Updated 6 years ago
- DeePred-BBB is a deep Neural network-based model for prediction of blood brain barrier permeability of compounds using Simplified Molecul…☆28Apr 23, 2023Updated 3 years ago
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- ☆28Oct 31, 2022Updated 4 years 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.
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 3 years ago
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- A heterogeneous OpenCL implementation of QuickVina2☆19Jan 7, 2023Updated 3 years ago
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆33Apr 25, 2025Updated last year
- Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.☆11Jun 27, 2019Updated 7 years ago
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 6 years ago
- Awesome De novo drugs design papers☆92Nov 21, 2023Updated 2 years ago
- A conditional generative model for signal peptide design and efficiency prediction☆12Mar 18, 2024Updated 2 years ago
- Hierarchical template correction for chemical reactions☆23Aug 9, 2024Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Analysis script for SuMD trajectories☆11Mar 2, 2024Updated 2 years ago
- Derivation of structural alerts from bioactivity data sets☆32Mar 6, 2016Updated 10 years ago
- ☆54Mar 24, 2025Updated last year
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 4 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- Tool for mining structure-property relationships from chemical datasets☆16May 5, 2026Updated 6 months ago
- ☆12Oct 9, 2024Updated 2 years ago