Apply medicinal chemistry rules and structural alerts to triage drug-like compounds.
npx skills add https://github.com/rubensliv/k-dense-ai --skill medchem-rubensliv
Please help me install this Agent Skill. Skill: medchem Source: https://github.com/rubensliv/k-dense-ai/tree/main/scientific-skills/medchem Command: npx skills add https://github.com/rubensliv/k-dense-ai --skill medchem-rubensliv
Medicinal chemistry screening involves applying drug-likeness rules, PAINS filters, structural alerts, and complexity metrics to triage large compound libraries. This Skill helps researchers quickly identify promising candidates and discard problematic structures, accelerating lead discovery workflows.
Filter a list of molecules through medchem rules, alerts, and complexity metrics to obtain a clean, prioritized candidate set.
High-intent search queries and answers about installing and using this skill.
Apply PAINS filters and structural alerts to molecule libraries using this Skill's CommonAlertsFilters and NIBR modules to detect problematic patterns. It supports high-throughput filtering on large compound sets to discard problematic structures during lead discovery.
Evaluate drug-likeness using built-in Ro5, Ro3, Oprea, CNS, Veber, and lead-like rules. These medicinal chemistry rules assess compound viability to help prioritize candidates for lead optimization workflows.
Yes, this Skill requires RDKit and the medchem library, while optionally using datamol and pandas for data handling. It enables high-throughput compound screening with parallel processing to triage large libraries efficiently.
Filter CNS candidates by applying CNS-focused screening rules alongside synthetic complexity metrics. This Skill computes complexity scores and applies property constraints to select suitable compounds from libraries of thousands of molecules.
Yes, custom filtering pipelines are supported through RuleFilters, functional modules, and a query language. You can compose tailored pipelines to apply specific medicinal chemistry rules and structural alerts to your compounds.
Triage large molecule libraries by applying lead-like rules, structural alerts, and complexity metrics in parallel. This Skill processes 10,000 molecules to select clean, prioritized candidate sets for lead discovery.
omar-A-hassanParse, standardize, and analyze molecular structures using datamol.
InternScienceGenerate structurally related molecule variants from seed SMILES inputs.
jimmc414Analyze and manipulate molecular structures with RDKit cheminformatics operations.
sanand0Apply medicinal chemistry filters and structural alerts to compound libraries.
