molclaw-linker-sampling

What problem does it solve?

This Skill provides a structured workflow to generate linker molecules that connect two warhead fragments, enabling rapid exploration of PROTACs, bivalent ligands, and fragment merging in drug discovery.

Core Features & Use Cases

• Two-armed sampling: generates linkers using user-specified warheads with attachment points.
• Predefined pairs: supports predefined warhead pairs for quick benchmarking.
• Quality controls: enforces linker-length constraints, Lipinski-like filters, and robust result reporting with generated SMILES.
• Use Case: a medicinal chemist samples 50 linker candidates to connect a benzene warhead to a piperazine warhead for PROTAC design, then selects promising scaffolds.

Quick Start

Provide two warhead fragments with a single attachment point and specify how many linker candidates to sample, or choose a predefined warhead pair name and the sample size.