「sci」の検索結果

Assigns honest lipid annotation levels, designs class-based internal-standard quantification, and runs lipid-aware differential and enrichment analysis with lipidr, guarding against in-source-fragment phantoms, sn-position over-claims, and invalid cross-class quantification. Use when naming or canonicalizing lipid species (shorthand separators, Goslin), deciding shotgun vs RP vs HILIC LC-MS, picking internal standards (SPLASH/EquiSPLASH), interpreting MS-DIAL/LipidSearch output, or comparing lipid classes. For general feature detection see metabolomics/xcms-preprocessing and metabolomics/msdial-preprocessing; for non-lipid annotation confidence see metabolomics/metabolite-annotation; for normalization/QC see metabolomics/normalization-qc; for multivariate stats see metabolomics/statistical-analysis.

日本語の概要は準備中です。原文の説明を表示しています。

Builds QSAR / QSPR models using chemprop D-MPNN, MolFormer, Uni-Mol, ChemBERTa, random forest baselines, and Gaussian processes with explicit handling of OECD 5 principles, applicability domain (kNN, leverage, conformal prediction, Mahalanobis), scaffold-balanced splits, ensemble uncertainty, calibration (Platt, isotonic), feature importance (SHAP, atomic attribution), and prospective validation. Use when building target-specific predictive models from in-house bioassay data, ADMET endpoints, or selectivity profiles.

日本語の概要は準備中です。原文の説明を表示しています。

Designs PROTACs, molecular glues, and bivalent degraders with explicit handling of E3 ligase choice (VHL, CRBN, IAP, MDM2, KEAP1), linker design (length, composition, rigidity), ternary complex prediction (PRosettaC, DeepTernary, AlphaFold3 with constraints), cooperativity (alpha), DC50 / Dmax characterization, hook effect, and prediction-experiment reconciliation. Use when designing targeted protein degraders, planning linker SAR, predicting ternary complex stability, or building generative degrader workflows.

日本語の概要は準備中です。原文の説明を表示しています。

Programmatic untargeted LC-MS feature extraction in R with the modern xcms 4.x MsExperiment/XcmsExperiment API, taking raw mzML to a feature table via CentWave peak detection, retention-time alignment, peak-density correspondence, gap-filling, CAMERA redundancy collapse, and built-in QC feature filtering. Use when converting centroided LC-MS runs into a features-by-samples matrix and deciding centWave/grouping/alignment parameters. For drift correction and QC/CV filtering execution see metabolomics/normalization-qc; for metabolite identification see metabolomics/metabolite-annotation; for the MS-DIAL GUI alternative with MS2Dec deconvolution see metabolomics/msdial-preprocessing; for downstream statistics see metabolomics/statistical-analysis.

日本語の概要は準備中です。原文の説明を表示しています。

Designs QC, corrects signal drift, removes batch effects, filters features, normalizes samples, and imputes missing values for untargeted LC-MS/GC-MS metabolomics, framing each step as a measurement model that can create or erase biological signal. Use when processing a peak/feature table before statistical analysis, choosing a drift-correction or sample-normalization method, deciding QC RSD vs D-ratio filtering, or handling left-censored missing values. The feature table is produced by metabolomics/xcms-preprocessing or metabolomics/msdial-preprocessing; transformation/scaling for modeling defers to metabolomics/statistical-analysis; cross-study design issues link to experimental-design/batch-design.

日本語の概要は準備中です。原文の説明を表示しています。

Performs alchemical free-energy calculations including relative binding free energy (RBFE / FEP+) and absolute binding free energy (ABFE) via OpenFE, FEP+, GROMACS, AMBER pmemd, and OpenMM with explicit lambda window scheduling, soft-core potentials, REST2 enhanced sampling, MBAR/BAR analysis, and cycle closure validation. Compares ML alternatives (Boltz-2 affinity, DeepDock). Use when ranking analogs by binding affinity beyond docking accuracy, performing prospective lead optimization, or validating SAR predictions.

日本語の概要は準備中です。原文の説明を表示しています。

Designs and validates quantitative targeted metabolomics assays (MRM/SRM on triple-quadrupole, PRM on high-resolution instruments) to report absolute concentrations. Covers the internal-standard strategy (external cal -> global IS -> standard addition -> stable-isotope-labeled IS), weighted calibration judged by back-calculated %RE not R-squared, ion-ratio quantifier/qualifier confirmation, matrix-effect/recovery characterization, and ICH M10 method validation. Use when quantifying a closed panel of known metabolites with units, building or validating an LC-MS/MS assay, choosing an IS or calibration weighting, or judging whether a reported concentration is trustworthy. For untargeted feature detection see metabolomics/xcms-preprocessing; for group statistics see metabolomics/statistical-analysis; for flux/MID/tracing see metabolomics/isotope-tracing.

日本語の概要は準備中です。原文の説明を表示しています。

Decision-grade statistical analysis for metabolomics intensity tables. Covers transformation and scaling (Pareto vs unit-variance as a hidden hypothesis), unsupervised structure (PCA/HCA for QC), permutation-validated PLS-DA/OPLS-DA (R2 vs Q2, double CV, VIP as heuristic), univariate testing (Welch/Mann-Whitney/ANOVA/LMM with covariate adjustment), and dependence-aware multiple testing. Use when testing which metabolites differ, building or validating a discriminant model, choosing a scaling, or correcting many correlated tests. For sample-wise normalization/drift correction see metabolomics/normalization-qc; for ML classifiers and selection-inside-CV leakage see machine-learning/biomarker-discovery and machine-learning/model-validation; for pathway interpretation see metabolomics/pathway-mapping; for design/power/multiplicity regime see experimental-design/multiple-testing.

日本語の概要は準備中です。原文の説明を表示しています。

Validates docked / generated protein-ligand poses using PoseBusters physical-validity tests, strain energy quantification, geometric checks (planarity, vdW overlap, bond/angle distortion), and pose-energy reasonableness. Filters AI-docking outputs (DiffDock, EquiBind, NeuralPLexer) where ~50% of poses fail physical-validity tests. Use when QC-ing docking results, comparing classical vs ML docking outputs, or filtering pose lists before SAR analysis.

日本語の概要は準備中です。原文の説明を表示しています。

Builds and applies 3D pharmacophore models using RDKit Pharm3D, the apo2ph4 receptor-based workflow (Heider et al 2022/2023 J Chem Inf Model 63:147-158), Pharmer / Pharmit (search), and PharmacoForge (diffusion-based generation, Flynn et al 2025 Front Bioinform), covering ligand-based pharmacophore (from active set alignment) and receptor-based pharmacophore (from binding pocket geometry). Explicit handling of feature types, geometric tolerances, partial matching, and pharmacophore-based virtual screening. Use when identifying scaffold-hopping candidates, building shape-and-feature search queries, or transferring SAR across chemotypes.

日本語の概要は準備中です。原文の説明を表示しています。

Designs novel molecules using REINVENT 4 (de novo, scaffold decoration, linker design, R-group, molecular optimization), MolMIM, Diffusion-based generators (DiGress, DiffSMol), and JT-VAE with explicit handling of multi-parameter optimization (MPO), goal-directed scoring functions, transfer/reinforcement/curriculum learning, synthetic accessibility scoring, and chemical space exploration vs exploitation. Use when designing new chemical matter against a target, decorating a scaffold, linking fragments, or optimizing a hit for multiple ADMET / activity properties simultaneously.

日本語の概要は準備中です。原文の説明を表示しています。

Enumerates virtual chemical libraries via reaction SMARTS transformations using RDKit and Reaction templates, with explicit handling of atom mapping, template extraction (RDKit reaction mining), product validation, RECAP/BRICS fragmentation, R-group decomposition, matched molecular pair analysis (MMPA), and Free-Wilson analysis. Use when generating combinatorial libraries from building blocks, enumerating analog series, deriving structure-activity rules, or extracting transformations from reaction data.

日本語の概要は準備中です。原文の説明を表示しています。

Add a new journal to the MedSci Skills profile database. Extracts metadata from author guidelines, generates write-paper (detailed) and find-journal (compact) profiles in canonical format with quality gates.

日本語の概要は準備中です。原文の説明を表示しています。

Expert knowledge of academic writing standards for peer-reviewed papers, including citation integrity, style compliance, clarity, and scientific writing best practices. Use when reviewing or editing academic manuscripts, papers, or research documentation.

日本語の概要は準備中です。原文の説明を表示しています。

Discipline skill — systematic debugging process. Use when encountering any bug, debug issue, test failure, broken function, or unexpected behavior, before proposing fixes.

日本語の概要は準備中です。原文の説明を表示しています。

Discipline skill — TDD red-green-refactor cycle. Use when implementing any feature or bugfix, before writing implementation code.

日本語の概要は準備中です。原文の説明を表示しています。

Simulate transcription factor perturbation effects on cell state in silico with CellOracle and Dynamo, and predict transcriptional responses to genetic perturbations with GEARS, scGen, and CPA. Covers the direction-not-magnitude principle, local-linear validity, the GRN/velocity error it inherits, baseline discipline (mean and additive baselines), and the validation gap. Use when predicting TF knockout or overexpression effects, ranking driver TFs for fate transitions, or planning perturbation experiments. For GRN construction see multiomics-grn; for experimental Perturb-seq see single-cell/perturb-seq.

日本語の概要は準備中です。原文の説明を表示しています。

Analyzes alternative splicing at single-cell resolution. The first decision is library chemistry — 10X 3' is fundamentally limited (RT primes from poly-A, R2 falls in 3' UTR, <0.1 junction read per cell per AS event). Plate-based full-length methods (Smart-seq3, FLASH-seq, VASA-seq, STORM-seq) and single-cell long-read (MAS-Iso-seq, scISOr-Seq2) are the chemistries that give per-cell isoform structure. Tools include MARVEL (R, Smart-seq integrated), BRIE2 (Bayesian PSI with regulatory features and ELBO_gain test), scQuint (junction-cluster, plate-based; not for 10X), SpliZ (annotation-free Z-score), Psix (graph-smoothness regulated AS), and Sierra (alternative polyadenylation, often confused with AS). Use when analyzing isoform usage in scRNA-seq, identifying cell-type-specific splicing, or determining whether scRNA-seq chemistry supports splicing analysis at all.

日本語の概要は準備中です。原文の説明を表示しています。

Audit required bioinformatics command-line tools against Lmod or Environment Modules on Linux HPC clusters, resolve executable and version requirements, and reproducibly deploy missing software through a site-approved EasyBuild, Spack, Bioconda/micromamba, Apptainer, binary, or source-build workflow. Use when Codex must inspect module availability, diagnose a missing or wrong-version bioinformatics tool, install scientific software on Slurm/PBS clusters, publish or validate modulefiles, or produce an auditable and rollback-ready cluster software deployment.

日本語の概要は準備中です。原文の説明を表示しています。

Revisa cambios de performance de queries ClickHouse y Postgres (vambe-datascience, CRM, réplicas) contra los errores y aprendizajes de la ronda

日本語の概要は準備中です。原文の説明を表示しています。

Use before creative or constructive work (features, architecture, behavior). Transforms vague ideas into validated designs through disciplined reasoning and collaboration.

日本語の概要は準備中です。原文の説明を表示しています。

Futuristic sci-fi aesthetic with dark themes, vibrant neon accents, and immersive spatial elements.

日本語の概要は準備中です。原文の説明を表示しています。

Generate a single-file Chinese atelier-style portfolio website (horizontal-row list + hover-reveal thumb interaction, art lishu typography "Alimama DaoLiTi" via CDN, light/dark theme, hash-routed detail pages). Takes a natural-language description of the studio (name, director, discipline, works) and outputs ONE working .html file. Runs in BOTH Claude Code (writes to ~/Desktop) and GLM / online chat (outputs HTML inline). Trigger phrases include "做个中式工作室作品集", "做个隶书作品集", "lishu-portfolio-gen ...", "做个白屋风格的作品集", or when user drags this skill folder into chat asking for an atelier-style site.

日本語の概要は準備中です。原文の説明を表示しています。

Apply systematic root cause analysis and debugging methodologies to diagnose and fix bugs, test failures, and unexpected behavior. Use when encountering production issues, investigating test failures, diagnosing performance problems, tracing error sources through call stacks, analyzing logs and stack traces, reproducing inconsistent bugs, debugging race conditions, investigating memory leaks, or applying scientific method to problem-solving before proposing fixes.

日本語の概要は準備中です。原文の説明を表示しています。