Compilation of literature examples of generative drug design that demonstrate experimental validation
☆59Jul 3, 2025Updated last year
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:
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆61Feb 24, 2026Updated 7 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 7 months ago
- Structure-based fragment identification in latent space☆31Mar 4, 2026Updated 7 months ago
- ☆38Mar 8, 2024Updated 2 years ago
- Molecular Set Representation Learning☆51Jul 16, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Sample-efficient Generative Molecular Design using Memory Manipulation☆90Jun 17, 2026Updated 3 months ago
- ☆22Updated this week
- A curated list of papers and resources on Structure-Based Drug Design (SBDD)☆12Jun 24, 2024Updated 2 years ago
- Examples of MolScore implementations☆12May 30, 2024Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆97Mar 31, 2026Updated 6 months ago
- A GFlowNet with a chemical synthesis action space.☆135Jan 31, 2025Updated last year
- ☆24Jul 25, 2024Updated 2 years ago
- ☆55Aug 7, 2026Updated last month
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆25Sep 21, 2024Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Some useful RDKit functions☆241Aug 27, 2026Updated last month
- ☆17Jul 7, 2024Updated 2 years ago
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 5 months ago
- ☆58Jan 15, 2026Updated 8 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆168Jan 26, 2026Updated 8 months ago
- De novo drug design with deep interactome learning☆21Mar 19, 2026Updated 6 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆41Sep 8, 2026Updated 3 weeks ago
- A collection of cheminformatics utility functions for use with marimo notebooks☆25Aug 21, 2026Updated last month
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆51Jun 29, 2026Updated 3 months ago
- 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.
- Open-source tool for synthons-based library design.☆91Jan 8, 2025Updated last year
- rdkit scripts making life easier☆80Sep 23, 2026Updated last week
- A Multi-Task Generative model for Structure-Based Drug Design☆70Sep 28, 2026Updated last week
- ☆89Jan 11, 2025Updated last year
- Deep Learning tools For Biology☆10Apr 18, 2022Updated 4 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated 2 years ago
- 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 last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆244Apr 21, 2026Updated 5 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆40Jun 30, 2024Updated 2 years ago
- ☆16Aug 8, 2025Updated last year
- Molecular Descriptors with Actively Identified Subsets☆18Aug 25, 2025Updated last year
- ☆13Nov 26, 2024Updated last year
- RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion☆23Aug 13, 2024Updated 2 years ago
- A Library for Gaussian Processes in Chemistry☆257Oct 11, 2024Updated last year
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆26May 18, 2024Updated 2 years ago