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drug-candidate-discovery

by @PharMolix0 pulls
URLopenbooklet.com/s/drug-candidate-discovery
Pinnedopenbooklet.com/s/drug-candidate-discovery@1.0.0
APIGET /api/v1/skills/drug-candidate-discovery

Generate diverse druggable molecules for a given target or disease using OpenBioMed's AI-powered drug discovery tools. Use this skill when: (1) Generating drug candidates, molecules, or compounds for a target/disease, (2) Performing structure-based drug design or de novo drug design, (3) Finding or creating molecules that bind to a specific protein target, (4) Discovering potential drugs for a disease name, (5) Designing molecules with specific properties (LogP, QED, docking scores). The skill handles target identification, structure retrieval, molecule generation, and in silico evaluation.

21 skills from this repoPharMolix/OpenBioMed
drug-candidate-discoveryviewing
admet-predictionskills/admet-prediction/SKILL.md

Predict comprehensive ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) properties for drug candidate molecules using GraphMVP ensemble models. Use this skill when: (1) Predicting blood-brain barrier penetration, (2) Assessing side effect profiles, (3) Estimating Caco-2 permeability, half-life, or LD50 toxicity, (4) Evaluating drug-likeness and safety of molecules.

antibody-design-iggmskills/antibody-design-iggm/SKILL.md

Antibody design using IgGM model. Use this skill when: (1) Epitope-conditioned de novo antibody design, (2) Antibody affinity maturation, (3) Using antigen PDB structure and epitope information. For binding affinity evaluation, use prodigy.

antibody-structure-prediction-tfoldskills/antibody-structure-prediction-tfold/SKILL.md

Antibody-related structure prediction using tfold model. Use this skill when: (1) Predict antibody and nanobody structure of a given sequence, (2) Predict antigen-antibody complex structure of given sequences, (3) Using local GPU resources. For binding affinity evaluation, use prodigy.

ATAC-seq Peak Calling and Differential Accessibilityskills/single-cell-atac-seq-peak-calling-annotaion/SKILL.md

Call accessible chromatin peaks from ATAC-seq BAM files, annotate peaks to genomic features and genes, and identify differentially accessible regions between experimental conditions.

ATAC-seq QC and Preprocessingskills/single-cell-atac-seq-qc-processing/SKILL.md

Trim adapters, align reads, remove duplicates and mitochondrial contamination, and evaluate chromatin accessibility data quality before calling peaks.

binding-affinity-prediction-prodigyskills/binding-affinity-prediction-prodigy/SKILL.md

Protein complex binding affinity prediction. Use this skill when: (1) Predict the binding affinity score, (2) Using protein complex structure.

BioMed Skill Creatorskills/biomed-skill-creator/SKILL.md

A meta-skill for creating and improving skills in the OpenBioMed biomedical toolkit.

biomedical-literature-searchskills/biomedical-literature-search/SKILL.md

Search biomedical literature from PubMed and bioRxiv for research papers. Use this skill when: (1) Finding research papers on a specific topic or disease, (2) Retrieving recent preprints from bioRxiv, (3) Getting paper titles, abstracts, and metadata, (4) Literature review for drug discovery or biomedical research.

疾病创新药情报整合skills/disease-drug-intelligence/SKILL.md
cellxgene-census-queryskills/cellxgene-census-query/SKILL.md

Query CZ CELLxGENE Census (61M+ cells). Filter by cell type/tissue/disease, retrieve expression data, and integrate with scanpy/PyTorch for population-scale single-cell analysis. Use this skill when: (1) Querying single-cell expression data by cell type, tissue, or disease, (2) Exploring available single-cell datasets and metadata, (3) Training machine learning models on single-cell data, (4) Performing large-scale cross-dataset analyses.

chembl-queryskills/chembl-query/SKILL.md

Query ChEMBL database for bioactivity data on drug-like compounds. Use this skill when: (1) Finding compounds active against a protein target (target-based search), (2) Getting bioactivity profile for a molecule (molecule-based search), (3) Finding drugs for a disease indication (indication-based search).

drug-drug-interaction-analysisskills/drug-drug-interaction-analysis/SKILL.md

Analyze potential drug-drug interactions (DDI) for up to 5 drugs using KEGG DDI database. Use this skill when: (1) Checking interactions between multiple medications, (2) Assessing DDI risk for drug combinations, (3) Understanding interaction mechanisms and severity, (4) Analyzing CYP enzyme involvement in DDIs.

Functional Protein Designskills/functional-protein-design/SKILL.md
iupac-name-identification-biot5skills/iupac-name-identification-biot5/SKILL.md

Identify the IUPAC name of a molecule using BioT5 question answering model. Use this skill when: (1) User wants to find the IUPAC name of a molecule, (2) User asks "What is the IUPAC name?" or "What's the systematic name?", (3) User provides a SMILES string and wants the IUPAC nomenclature.

kegg-queryskills/kegg-query/SKILL.md

Query KEGG database for drug information, pathway analysis, and disease-drug-target discovery. Use this skill when: (1) Looking up drug information including efficacy, targets, metabolism, and interactions, (2) Analyzing metabolic or signaling pathways to retrieve genes, compounds, and modules, (3) Discovering disease-associated drugs, genes, and pathways for drug repurposing.

molecule-biochemical-significance-query-biot5skills/molecule-biochemical-significance-query-biot5/SKILL.md

Query a molecule's biochemical significance and roles in biology and chemistry using BioT5 multi-modal model. Use this skill when: (1) Understanding a molecule's biological roles and functions, (2) Describing a molecule's chemical significance and applications, (3) Getting natural language explanations of molecular properties, (4) Summarizing what a molecule is used for or its metabolic relevance.

Multi-Omics Data Harmonizationskills/single-cell-multi-omics-data-harmonization/SKILL.md

Prepare your RNA-seq, proteomics, methylation, and other omics datasets for joint integration by applying per-assay normalization, cross-assay batch correction, feature ID alignment, and missing value handling.

mutation-design-aavskills/mutation-design-aav/SKILL.md

Propose high-fitness and high-diversity mutants of the VP1 capsid protein of Adeno-Associated Virus (AAV) through multi-round iterative optimization.

mutation-design-gfpskills/mutation-design-gfp/SKILL.md

Propose high-fluorescence and high-diversity mutants of Green Fluorescent Protein (GFP) through multi-round iterative optimization.

Peptide and Protein Identificationskills/single-cell-proteomics-peptide-identification/SKILL.md

Search MS2 spectra against a protein sequence database to identify peptides and proteins in your sample. Apply target-decoy FDR filtering to control false discovery rate at both PSM and protein levels.

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