☆12Jul 2, 2024Updated 2 years ago
Alternatives and similar repositories for DeepICL
Users that are interested in DeepICL are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated 2 months ago
- ☆12Jan 28, 2024Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆68Jul 2, 2024Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆31Jun 30, 2025Updated last year
- ☆39Jan 8, 2021Updated 5 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- ☆16Mar 27, 2026Updated 7 months ago
- Scoring Synthesizability of Candidates for Virtual Screening☆13May 27, 2024Updated 2 years ago
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆21Dec 22, 2024Updated last year
- ☆25Jul 5, 2023Updated 3 years ago
- A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data☆20Aug 8, 2023Updated 3 years ago
- Tools to add restraints to FEP runs. Includes a workflow to determine reference structures and restraint widths from plain MD simulations…☆13Oct 30, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- ☆10Mar 27, 2025Updated last year
- ☆18Jul 30, 2024Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- ☆16Dec 25, 2025Updated 10 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆38Aug 4, 2023Updated 3 years ago
- Structural optimization of drug molecules by generative deep learning.☆19Apr 9, 2026Updated 7 months ago
- ☆41Jun 30, 2024Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆25Oct 2, 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.
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆97Mar 31, 2026Updated 7 months ago
- Assessing Boltz-2 performance for the binding classification of docking hits☆11Jan 5, 2026Updated 10 months ago
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated 2 years ago
- ☆11Feb 18, 2024Updated 2 years ago
- Official Implememtation of FEAT: Free energy Estimators with Adaptive Transport☆16Sep 12, 2026Updated 2 months ago
- PEACE: Protomer Enumerator & Automatic Calculator for Energies☆15Updated this week
- ☆10Aug 27, 2026Updated 2 months ago
- ☆33May 25, 2026Updated 5 months ago
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆26May 22, 2025Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- 3D_Molecular_Generation☆117Nov 23, 2024Updated last year
- Tutorial for the OpenADMET-PXR blind challenge☆12Jul 23, 2026Updated 3 months ago
- Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction☆12Jun 10, 2023Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 2022Updated 4 years ago
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆44Updated this week
- A package to identify matched molecular pairs and use them to predict property changes.☆303Oct 29, 2026Updated last week
- Unlocking Generative Diversity in Co-Folding Models via Training-Free Conditioning Perturbation☆11Oct 14, 2026Updated 3 weeks ago
Are these results useful?