☆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:
- 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
- ☆11Mar 27, 2026Updated 6 months ago
- ☆39Jan 8, 2021Updated 5 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated 2 months ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆21Dec 22, 2024Updated last year
- 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.
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- AssayBench: An Assay-Level Virtual Cell Benchmark for LLMs and Agents☆16Sep 30, 2026Updated 3 weeks ago
- Obtain and organize all feasible fragmentation of molecular methods☆38Aug 4, 2023Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- ☆10Mar 27, 2025Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- ☆18Jul 30, 2024Updated 2 years ago
- An introduction to small molecule drug design with practicals☆15Sep 10, 2026Updated last month
- 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 6 months ago
- PEACE: Protomer Enumerator & Automatic Calculator for Energies☆13Updated this week
- ☆12Jan 28, 2024Updated 2 years ago
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated 2 years ago
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆40Sep 22, 2026Updated last month
- ☆25Jul 5, 2023Updated 3 years ago
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated 3 weeks ago
- Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction☆12Jun 10, 2023Updated 3 years ago
- Unlocking Generative Diversity in Co-Folding Models via Training-Free Conditioning Perturbation☆11Oct 14, 2026Updated last week
- 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.
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆61Oct 7, 2025Updated last year
- ☆18Apr 17, 2025Updated last year
- A GNN model for the prediction of SOMs in small organic molecules.☆14Aug 25, 2026Updated last month
- ☆11Jun 7, 2024Updated 2 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- Paper for release☆11Sep 24, 2021Updated 5 years ago
- ☆12Oct 14, 2023Updated 3 years ago
- ☆41Jun 30, 2024Updated 2 years ago
- 3D_Molecular_Generation☆117Nov 23, 2024Updated 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.
- ☆22Jan 23, 2026Updated 8 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Dec 6, 2024Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆74Apr 17, 2024Updated 2 years ago
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆21Sep 28, 2024Updated 2 years ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆39Oct 2, 2023Updated 3 years ago
- Official repository for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆36Mar 19, 2025Updated last year
- PharML is a framework for predicting compound affinity for protein structures. It utilizes a novel Molecular-Highway Graph Neural Network…☆13May 8, 2020Updated 6 years ago