Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.
☆10Jun 27, 2019Updated 7 years ago
Alternatives and similar repositories for online-chem
Users that are interested in online-chem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆10Dec 4, 2021Updated 4 years ago
- research the 2019-nCov and design the inhibitors with AI☆14Jun 6, 2022Updated 4 years ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 6 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- source code for deppHop☆36Aug 19, 2022Updated 4 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
- ☆10May 17, 2021Updated 5 years ago
- Python optimisation of atomistic ligand charges to maximize receptor binding affinity☆12Aug 3, 2020Updated 6 years ago
- Input- hand-drawn image of molecule... Output- SMILES format molecule name☆16Apr 23, 2019Updated 7 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆29Feb 4, 2019Updated 7 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 4 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆14Apr 29, 2020Updated 6 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 6 years ago
- A pipeline to do virtual screening☆10Oct 4, 2023Updated 3 years ago
- 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
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- This is a simple script to use [plip](https://github.com/pharmai/plip) to batch analysis of interactions between proteins and ligands tha…☆10Dec 23, 2020Updated 5 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 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.
- ☆37Oct 20, 2022Updated 4 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15May 5, 2018Updated 8 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 5 years ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Apr 22, 2021Updated 5 years ago
- Tool for mining structure-property relationships from chemical datasets☆16May 5, 2026Updated 5 months ago
- Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method…☆13Aug 22, 2019Updated 7 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.
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆25Dec 21, 2017Updated 8 years ago
- Code for "De novo molecular design with chemical language models"☆17Nov 10, 2021Updated 4 years ago
- a simple and fast clustering tool☆20Jul 1, 2015Updated 11 years ago
- Generative Adversarial Network: Optimization in Targeted Design☆16Apr 12, 2022Updated 4 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆13Oct 13, 2026Updated last week
- Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS☆22Jun 24, 2026Updated 3 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Jan 12, 2021Updated 5 years ago