covalent-design
CommunityDesign covalent inhibitors with precision for targeted covalent inhibition.
Education & Research#chemoinformatics#drug design#covalent inhibitors#targeted inhibition#covalent docking#warhead chemistry
Authorpradyumnasagar
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill helps researchers design covalent inhibitors for targeted covalent inhibition, enabling the development of drugs with high selectivity and efficacy.
Core Features & Use Cases
- Covalent Inhibitor Design: Targets cysteine, lysine, serine, threonine, tyrosine, and aspartate residues with specific warhead chemistry.
- Warhead Reactivity and Reversibility: Handles various warhead chemistries and their reactivity, reversibility, and selectivity.
- Intrinsic Reactivity Assays: Provides in silico testing for warhead reactivity against glutathione.
- Covalent Docking Tools: Utilizes GOLD, DOCKovalent, HCovDock for covalent docking.
- Use Case: Design a cysteine-selective covalent inhibitor for a specific protein target using the provided warhead chemistry and docking tools.
Quick Start
Use the covalent-design skill to design a covalent inhibitor for cysteine residues in a target protein using acrylamide warhead and dock it with DOCKovalent.
Dependency Matrix
Required Modules
rdkitopeneyeautodockgolddockovalenthcovdock
Components
scriptsreferencesassets
💻 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: covalent-design Download link: https://github.com/pradyumnasagar/open-research-skills/archive/main.zip#covalent-design Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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