☆17Dec 25, 2025Updated 10 months ago
Alternatives and similar repositories for AutoOptimizer
Users that are interested in AutoOptimizer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆15Dec 13, 2025Updated 10 months ago
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- ☆18Jul 30, 2024Updated 2 years ago
- ☆26Updated this week
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 8 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Open source code for PepBFN.☆13Mar 4, 2026Updated 7 months ago
- An introduction to small molecule drug design with practicals☆15Sep 10, 2026Updated last month
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆91Sep 2, 2025Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆31Feb 20, 2024Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Jan 12, 2021Updated 5 years ago
- ☆40Feb 20, 2026Updated 8 months ago
- ☆12Jan 28, 2024Updated 2 years ago
- ☆12Jul 2, 2024Updated 2 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆20Jun 3, 2025Updated 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.
- ☆18Apr 17, 2025Updated last year
- ☆20Dec 5, 2025Updated 10 months ago
- ☆68Mar 11, 2023Updated 3 years ago
- Structural optimization of drug molecules by generative deep learning.☆17Apr 9, 2026Updated 6 months ago
- Tools for assessing convergence of Molecular Dynamics simulations by error analysis of calculated ensemble averages and free energies☆15Jan 4, 2024Updated 2 years ago
- ML-based ligand generator☆23May 8, 2026Updated 5 months ago
- A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data☆20Aug 8, 2023Updated 3 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- ☆52Oct 8, 2020Updated 6 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆21Dec 22, 2024Updated last year
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 9 years ago
- ☆12Jul 5, 2024Updated 2 years ago
- ☆10Dec 8, 2025Updated 10 months ago
- De novo drug design with deep interactome learning☆21Mar 19, 2026Updated 7 months ago
- Computational toolbox for virtual High Throughput Screening☆11Jul 11, 2023Updated 3 years ago
- Code used to mine surfaces.☆37Feb 23, 2025Updated last year
- Benchmarking Cofolding Methods for Molecular Glue Ternary Structure Prediction☆17Oct 29, 2025Updated last year
- NMT based SMILES to IUPAC Translator☆22Jul 16, 2025Updated 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.
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆66Dec 17, 2025Updated 10 months ago
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆13Jun 15, 2019Updated 7 years ago
- Auditable generation and multi-objective triage of structurally diverse, drug-like molecules with RDKit.☆11Aug 26, 2026Updated 2 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆25Oct 2, 2024Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆25Aug 17, 2023Updated 3 years ago