YouShin kim·1h agoAnthropic — 미공개 전합성(Total Synthesis) 블라인드 테스트를 통한 LLM 화학 합성 역량 및 엔터프라이즈 추론 한계 검증1. 한눈에 보는 핵심 요약 (Executive Summary)
Subhendra Basu·4d agoI built a drug discovery toolkit that refuses to overstate its resultsOver a weekend I built pharma-ops: three open-source tools for early-stage drug discovery — compound triage, target-to-hit QSAR modelling…
Wasiu Adebayo Hammed, PhD·Aug 14Molecular Descriptors: Turning Molecular Structures into NumbersA Chemist’s Guide to Cheminformatics • Article 5 of 11
Aliosaid·Aug 13🍯 Exploring Carbohydrate Chemistry: A Structured Dataset for Cheminformatics and Data ScienceCarbohydrates are fundamental to biochemistry, food science, and metabolic health. However, finding cleanly structured, domain-specific…
De Novo Chem·Aug 9Drawing Reactions: Taming Catalysts, Reagents, and Crowded Rows with RDKitIn the first post in this series, we built a small toolkit for drawing a single, publication-ready molecule from a SMILES string. This…
De Novo Chem·Jul 31Drawing a Single Molecule: From RDKit Default to Publication-ReadyIf you’re like us, you are very particular about your molecule and reaction images. For publication-quality figures, many chemists reach…
Esra DOĞAN, PhD (c)·Jul 23The Mathematics of Smell: Can Artificial Intelligence Learn How a Molecule Will Smell?Tracing the invisible path from molecular structure to human perception
Wasiu Adebayo Hammed, PhD·Jul 23Finding Chemical Data: PubChem, ChEMBL, and Open DatabasesA Chemist’s Guide to Cheminformatics • Article 4 of 11
Kishlayverma·Jul 17Predicting Blood Brain Barrier Permeability Using RDKit and Machine LearningHow I built a model that correctly predicted caffeine crosses the brain barrier and penicillin doesn't
