Deep learning AI for generating new molecules that bond to the COVID-19.
☆12Sep 17, 2020Updated 5 years ago
Alternatives and similar repositories for AI-De-Novo-Molecule-Design
Users that are interested in AI-De-Novo-Molecule-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:
- Predict allosteric pockets on proteins☆15Mar 28, 2022Updated 4 years ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Jul 15, 2024Updated 2 years ago
- ☆30Mar 20, 2026Updated 4 months ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆71Jul 7, 2026Updated 3 weeks ago
- Generative Pre-Training from Molecules☆23Apr 22, 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.
- A Python package to generate free energy landscape (FEL) of molecular dynamics (MD) trajectory obtained from GROMACS. It also extracts th…☆15Apr 4, 2025Updated last year
- Chrome extension for CMU students (adds FCE data into SIO)☆11Apr 19, 2023Updated 3 years ago
- Data visualizations for biomolecular dynamics☆17Oct 30, 2018Updated 7 years ago
- Regulatory Element Locus Intersection (RELI) Analysis☆14Jun 12, 2026Updated last month
- Ramachandran plotting tool☆21Jul 21, 2026Updated last week
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Nov 14, 2023Updated 2 years ago
- Exploratory PyMOL-MDAnalysis molecular visualization system.☆19Apr 14, 2022Updated 4 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Feb 23, 2022Updated 4 years ago
- Combines FRESEAN mode analysis of a protein (based on a CG representation) with enhanced sampling using metadynamics☆16May 7, 2026Updated 2 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆10May 17, 2021Updated 5 years ago
- Cloud-based Drug Binding Structure Prediction☆48Jul 13, 2026Updated 2 weeks ago
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 4 years ago
- ☆17Dec 14, 2025Updated 7 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 8 months ago
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆11Jan 21, 2019Updated 7 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆35Sep 4, 2024Updated last year
- Brain and body detectors for fetal MRI developed during my PhD☆11Sep 8, 2020Updated 5 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Jul 10, 2026Updated 2 weeks 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.
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated 2 years ago
- IEEE JBHI 2026 | TinyUSFM: Towards Compact and Efficient Ultrasound Foundation Models☆32Jul 2, 2026Updated 3 weeks ago
- Diffusion-based molecule conformer generation☆47Apr 22, 2024Updated 2 years ago
- ☆22Feb 16, 2024Updated 2 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- Hackable AlphaFold 3 inference pipeline.☆35Jun 18, 2025Updated last year
- ☆28Oct 31, 2022Updated 3 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆47May 3, 2021Updated 5 years ago
- Paper for release☆11Sep 24, 2021Updated 4 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.
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 3 months ago
- Metadiffusion implemented in Boltz-2☆24Feb 23, 2026Updated 5 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆77Aug 11, 2023Updated 2 years ago
- MIFit is a cross-platform interactive graphics application for molecular modeling, fitting, and refinement of protein structures from x-r…☆11Jun 12, 2017Updated 9 years ago
- Code used in Tiukhova et al. (2022). Influencer Detection with Dynamic Graph Neural Networks. TGL@Neurips 2022.☆11Feb 9, 2023Updated 3 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.☆11May 4, 2022Updated 4 years ago