Implementation of IDOLpro: Guided Multi-objective Generative AI to Enhance Structure-based Drug Design.
☆16Jun 4, 2025Updated last year
Alternatives and similar repositories for idolpro
Users that are interested in idolpro are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆17Mar 20, 2023Updated 3 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- ☆11Jun 16, 2024Updated 2 years ago
- ☆28May 25, 2026Updated 4 months ago
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated 2 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.
- Research repository for diffusion based structure based drug design☆31Mar 12, 2025Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- De novo drug design with deep interactome learning☆43Mar 20, 2026Updated 6 months ago
- Implementation of the Paper "Physics Informed Diffusion Model for Protein Pocket Specific 3D Molecular Generation" published in Computers…☆16Mar 14, 2024Updated 2 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆25Nov 6, 2024Updated last year
- ☆22Oct 3, 2026Updated last week
- CPSign - an open source modeling software made for QSAR, written in Java☆16Sep 9, 2026Updated last month
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- POLYGON VAE For de novo Polypharmacology☆42Mar 5, 2025Updated last year
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated 2 years ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆165May 14, 2025Updated last year
- ☆61May 9, 2025Updated last year
- ☆12Oct 9, 2024Updated 2 years ago
- ☆35Feb 27, 2026Updated 7 months ago
- ☆31Aug 16, 2025Updated last year
- ☆11Aug 29, 2026Updated last month
- Cloud-based Drug Binding Structure Prediction☆51Aug 27, 2026Updated last month
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Ad…☆105Aug 11, 2026Updated 2 months ago
- ☆43Jun 3, 2025Updated last year
- This repository provides with custom code and analysis scripts to generate structural ensembles of intrinsically disordered proteins by u…☆24Oct 31, 2025Updated 11 months ago
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆15Jan 26, 2022Updated 4 years ago
- Predicting immunogenic peptide recognized by TCR through ensemble deep learning☆18Apr 22, 2024Updated 2 years ago
- pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)☆11Mar 25, 2024Updated 2 years ago
- ☆12Jul 5, 2024Updated 2 years ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆26Jul 28, 2024Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Packs stuff in boxes☆25Jul 7, 2026Updated 3 months ago
- ☆17Sep 4, 2023Updated 3 years ago
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆90Aug 1, 2024Updated 2 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆20Jun 3, 2025Updated last year
- ☆162Jul 31, 2025Updated last year
- Open Source Mycetoma's First Series of Molecules☆10Aug 26, 2026Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆52Sep 27, 2026Updated 2 weeks ago