Compilation of literature examples of generative drug design that demonstrate experimental validation
☆59Jul 3, 2025Updated 11 months ago
Alternatives and similar repositories for generative-drug-design-with-experimental-validation
Users that are interested in generative-drug-design-with-experimental-validation are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆22Jul 25, 2024Updated last year
- ☆22Updated this week
- ☆23Dec 17, 2025Updated 6 months ago
- De novo drug design with deep interactome learning☆21Mar 19, 2026Updated 2 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆38Apr 14, 2026Updated 2 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- RunAI&KG prize winner of the 2024 LLM hackathon in materials and chemistry. Create a glossary out of your manuscript in materials and che…☆12Aug 15, 2025Updated 10 months ago
- Deep Learning tools For Biology☆10Apr 18, 2022Updated 4 years ago
- Molecular Set Representation Learning☆51Jul 16, 2025Updated 11 months ago
- A curated list of papers and resources on Structure-Based Drug Design (SBDD)☆12Jun 24, 2024Updated last year
- A Library for Gaussian Processes in Chemistry☆253Oct 11, 2024Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆93Mar 31, 2026Updated 2 months ago
- Structure-based fragment identification in latent space☆30Mar 4, 2026Updated 3 months ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- An easy (and fast) API for popular 3D molecular datasets!☆51May 3, 2026Updated last month
- 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 an updated version of the MolecularTransformer of Schwaller et. al.☆13Jan 17, 2022Updated 4 years ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆33May 17, 2024Updated 2 years ago
- Multi-domain Distribution Learning for De Novo Drug Design☆160Jan 26, 2026Updated 4 months ago
- Some useful RDKit functions☆235Jun 1, 2026Updated 2 weeks ago
- Extract structure-functions from data using XAI and LLMs☆27Jan 20, 2025Updated last year
- a curated list of resources for everyone interested in learning about digital chemistry☆48Jan 25, 2026Updated 4 months ago
- HIP: Hessians with Interatomic Potentials☆39Updated this week
- Sample-efficient Generative Molecular Design using Memory Manipulation☆86Updated this week
- ai_in_chemistry_workshop☆80Sep 16, 2024Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Resources for Generalisable Protein Complex Prediction☆20Oct 16, 2024Updated last year
- Score-based 3D molecule generation with neural fields - NeurIPS 2024☆28Dec 3, 2024Updated last year
- Bayesian MPNNs for Molecular Property Prediction☆30Dec 30, 2020Updated 5 years ago
- AROPS: A Framework of Automated Reaction Optimization with Parallelized Scheduling☆11Feb 28, 2023Updated 3 years ago
- ☆17Jul 7, 2024Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Oct 2, 2024Updated last year
- A conditionally adapted protein language model for the generation of enzymes☆24Nov 26, 2024Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆241Apr 21, 2026Updated last month
- 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.
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆61Feb 24, 2026Updated 3 months ago
- Pose checks for 3D Structure-based Drug Design methods☆97Nov 3, 2024Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆106Jul 30, 2024Updated last year
- ☆29Feb 27, 2026Updated 3 months ago
- ☆16Sep 30, 2024Updated last year
- RAG-ESM is a retrieval-augmented framework that allows to condition pretrained ESM2 protein language models on homologous sequences☆27Aug 21, 2025Updated 9 months ago
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago