Generative Design
K-Dense-AI/drug-discovery-agent-skillsGenerate and optimise novel small molecules with REINVENT 4 — de novo sampling from a chemical language model, scaffold decoration with LibInvent, fragment linking with LinkInvent, and similarity-constrained analogue generation with Mol2Mol. Use this skill to set up reinforcement-learning or curriculum runs, compose a multi-parameter scoring function from docking scores, predictive models, and physicochemical desirability, and read the resulting sampled sets. Also trigger on REINVENT, LibInvent, LinkInvent, Mol2Mol, scaffold hopping, R-group replacement, linker design, chemical language model,...
At a glance
This skill is for Coding and helps you generate novel small molecules with chemical language models, optimize drug candidates with reinforcement learning, and design molecular scaffolds and linkers.
git clone --depth 1 https://github.com/K-Dense-AI/drug-discovery-agent-skills
cp -r drug-discovery-agent-skills/skills/generative-design ~/.claude/skills/generative-design
Reinventdrug-discoverygenerative-aiMolecular Designcheminformaticsmachine-learning
Also in K-Dense-AI/drug-discovery-agent-skills
View the repoHow to use the Adaptyv Bio Foundry API and Python SDK for protein experiment design, submission, and results retrieval. Use this skill whene...
Turn a set of structures into absorption, distribution, metabolism, excretion, and toxicity estimates with ADMET-AI, and read them as a deve...
Number antibody variable domains, annotate CDRs, and assess developability from sequence. Use this skill to apply IMGT, Kabat, Chothia, Mart...
Structure-based docking with AutoDock Vina, Vinardo, and AutoDock4 through the Meeko toolchain. Use this skill to define a docking box, prep...
Decide whether a protein has a pocket worth targeting, and where it is, before committing to a docking or design campaign. Use this skill to...
Cofold protein-ligand, protein-protein, and nucleic-acid complexes with Boltz-2, and predict binding affinity with its trained affinity head...
Query the ChEMBL database web services for measured bioactivity data, compound records and calculated properties, targets, assays, mechanism...
Navigate make-on-demand catalogues — ZINC-22 through CartBlanche and Enamine REAL Space — to find compounds that can actually be ordered. Us...
Search the ClinicalTrials.gov registry through its version 2 REST API for interventional and observational studies, their phases, enrolment,...
Pythonic wrapper around RDKit with a simplified interface and sensible defaults. Preferred for standard drug discovery work — SMILES/SELFIES...
Molecular ML with diverse featurizers and pre-built datasets. Use for property prediction (ADMET, toxicity) with traditional ML or GNNs when...
Work on bifunctional degraders and molecular glues, where potency comes from a ternary complex rather than occupancy. Use this skill to appl...
Other Coding skills
Behavioral guidelines to reduce common LLM coding mistakes. Use when writing, reviewing, or refactoring code to avoid overcomplication, make...
Toolkit for interacting with and testing local web applications using Playwright. Supports verifying frontend functionality, debugging UI be...
Guide for creating high-quality MCP (Model Context Protocol) servers that enable LLMs to interact with external services through well-design...
Reference for the Claude API / Anthropic SDK — model ids, pricing, params, streaming, tool use, MCP, agents, caching, token counting, model...
Suite of tools for creating elaborate, multi-component claude.ai HTML artifacts using modern frontend web technologies (React, Tailwind CSS,...
Create a detailed refactor plan with tiny commits via user interview, then file it as a GitHub issue. Use when user wants to plan a refactor...