molclaw-mol-opt-target
OfficialGuided molecular optimization for target binding.
Education & Research#docking#drug-discovery#protein-ligand#interaction-analysis#molecule-optimization#reinvent
AuthorInternScience
Version1.0.0
Installs0
System Documentation
What problem does it solve?
MolClaw's Molecule Optimization module automates end-to-end optimization of drug-like molecules to enhance binding to a specific protein target, integrating docking, interaction analysis, and generative design to accelerate lead optimization.
Core Features & Use Cases
- Integrates baseline evaluation (QuickVina, Boltz2) with interaction profiling to identify key binding determinants.
- Generates candidate molecules via LLM-guided design and REINVENT sampling, with strict filtering for drug-likeness and safety.
- Use Case: Optimize a lead molecule against a known target to improve predicted binding while maintaining favorable ADMET properties.
Quick Start
Provide the source molecule SMILES and target protein, then run the full optimization workflow to generate and validate improved candidates.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: molclaw-mol-opt-target Download link: https://github.com/InternScience/MolClaw/archive/main.zip#molclaw-mol-opt-target Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
Agent Skills Search Helper
Install a tiny helper to your Agent, search and equip skill from 471,000+ vetted skills library on demand.