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computational-chemistry
371

drug-safety-profile

Comprehensive Drug Safety Profile - Build a complete drug safety profile by combining FDA adverse reactions, boxed warnings, drug interactions, and contraindications. Use this skill for pharmacology tasks involving get adverse reactions by drug name get boxed warning info by drug name get drug interactions by drug name get contraindications by drug name. Combines 4 tools from 1 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

chemical-property-profiling

Chemical Property Profiling - Profile chemical properties: basic info, hydrophobicity, H-bonds, charges, and molecular complexity. Use this skill for physical chemistry tasks involving calculate mol basic info calculate mol hydrophobicity calculate mol hbond calculate mol charge calculate mol complexity. Combines 5 tools from 1 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

cas-compound-lookup

CAS Number Compound Lookup - Look up compounds by CAS: convert CAS to price/availability, get PubChem data, get ChEMBL info, and structure analysis. Use this skill for chemical information tasks involving CASToPrice get compound by name get molecule by name ChemicalStructureAnalyzer. Combines 4 tools from 4 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

chemical-mass-percent-calculation

Calculate mass percentages and stoichiometric ratios for chemical reactions and compound compositions.

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

boltz2-binding-affinity

Predict protein-ligand binding affinity using Boltz-2 model to assess molecular interactions and binding probability for drug discovery.

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

drugsda-admet

Predict the ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of the input molecules.

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

combinatorial-chemistry

Combinatorial Chemistry Library Design - Design combinatorial library: validate core SMILES, generate variants, compute properties, and predict ADMET for library. Use this skill for combinatorial chemistry tasks involving is valid smiles calculate mol basic info calculate mol drug chemistry pred molecule admet. Combines 4 tools from 2 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

drug-screening-docking

Comprehensive drug screening pipeline from molecular filtering through QED/ADMET criteria to protein-ligand docking, identifying promising drug candidates.

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

drugsda-mol-similarity

Compute the Tanimoto similarities between a target molecule and a list of candidate molecules using Morgan fingerprints.

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

drug-repurposing-screen

Drug Repurposing Screening - Screen existing drugs for new indications by querying FDA indications, ChEMBL mechanisms, and OpenTargets drug-disease associations. Use this skill for drug discovery tasks involving get indications by drug name get mechanism of action by drug name get drug by name get associated drugs by target name. Combines 4 tools from 3 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

disease-compound-pipeline

Disease-Specific Compound Screening - Screen compounds for disease: get DLEPS score for disease relevance, predict ADMET, and check drug-likeness. Use this skill for drug discovery tasks involving calculate dleps score pred molecule admet calculate mol drug chemistry get compound by name. Combines 4 tools from 3 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

compound-to-drug-pipeline

Compound-to-Drug Analysis Pipeline - Full compound-to-drug pipeline: name-to-SMILES conversion, structure analysis, drug-likeness, and FDA drug lookup. Use this skill for drug development tasks involving NameToSMILES ChemicalStructureAnalyzer calculate mol drug chemistry get drug by name. Combines 4 tools from 4 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

drug-target-identification

Drug Target Identification Pipeline - Identify drug targets for a disease by querying OpenTargets for associated targets, then retrieve detailed target info from ChEMBL and protein data from UniProt. Use this skill for drug discovery tasks involving get associated targets by disease efoId get target by name get general info by protein or gene name. Combines 3 tools from 3 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
computational-chemistry
371

chemical-safety-assessment

Chemical Safety Assessment - Assess chemical safety: PubChem compound info, FDA drug data, ADMET prediction, and structural alerts from ChEMBL. Use this skill for chemical safety tasks involving get general info by compound name get warnings and cautions by drug name pred molecule admet get compound structural alert. Combines 4 tools from 4 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
lab-tools
371

statistical-error-analysis

Statistical Error Analysis - Analyze measurement errors: absolute error, scientific notation, max value, mean square, and formatting. Use this skill for statistics tasks involving calculate absolute error convert to scientific notation calculate max value calculate mean square format scientific notation. Combines 5 tools from 1 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
lab-tools
371

researcher-ambiguity-gate

Use when the research goal, evaluation target, scope, resources, timeline, or decision criteria are ambiguous, conflicting, or not operationally testable.

SpectrAI-Initiative
SpectrAI-Initiative
research
open
lab-tools
371

electrical-circuit-analysis

Electrical Circuit Analysis - Analyze electrical circuit: compute capacitance, convert resistance units, calculate total charge, and duty cycle. Use this skill for electrical engineering tasks involving convert resistance kOhm to Ohm calculate geometric term calculate absolute error. Combines 3 tools from 3 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
lab-tools
371

length-measurement

Length & Dimension Measurement - Precision length measurement: convert mm to m, calculate length plus width, area, and error. Use this skill for metrology tasks involving convert length mm to m calculate length plus width calculate area calculate absolute error. Combines 4 tools from 3 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
lab-tools
371

measurement-error-analysis

Analyze measurement errors, uncertainties, and statistical variations in experimental data for quality control.

SpectrAI-Initiative
SpectrAI-Initiative
research
open
lab-tools
371

mobility-analysis

Charge Carrier Mobility Analysis - Analyze carrier mobility: calculate new mobility, compute vacuum permittivity, and error analysis. Use this skill for semiconductor physics tasks involving calculate new mobility calculate vacuum permittivity calculate absolute error calculate mean square. Combines 4 tools from 2 SCP server(s).

SpectrAI-Initiative
SpectrAI-Initiative
research
open
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