TRAINING REAXYS MEDICINAL CHEMISTRY
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- Justin Wilfrid Craig
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1 TRAINING REAXYS MEDICINAL CHEMISTRY 1
2 SITUATION: DRUG DISCOVERY Knowledge survey Therapeutic target Known ligands Generate chemistry ideas Chemistry Check chemical feasibility ELN DBs In-house Analyze SAR Synthesize or buy Report Test Journals ELN Biology Check ADME/Tox No single solution will fit all needs, but Flatfiles Docs Journals 2
3 In-house Knowledge survey Therapeutic target Known ligands Generate chemistry ideas Chemistry Check chemical feasibility ELN Analyze SAR Synthesize or buy Report Test Wouldn t is that it be really nice necessary? being able to Check switch Hows seamlessly about interoperability ADME/Tox between scientific and domains and integration? find data that you have Biology not even thought about, but would be important? Docs 3 Flatfiles
4 PART OF LIFE SCIENCE SOLUTIONS A SUITE OF INTEROPERABLE, DOMAIN-SPECIFIC, DECISION SUPPORT TOOLS MEDSCAN REAXYS CHEMISTRY DISCOVERY ENGINE Combines relevant chemistry information from 16,000 periodicals TARGETINSIGHTS and over 500m experimentally validated facts with synthesis planning functionality. REAXYS MEDICINAL CHEMISTRY Identify, optimize and prioritize compounds PATHWAY with optimum STUDIO affinity, selectivity and ADMET properties. (CONTENT) INTEGRATION PHARMAPENDIUM TAXONOMIES EMBASE QUOSA 6
5 CONTENT COVERAGE 7
6 ESSENTIAL INFORMATION: 100+ EXPERIMENTAL FIELDS Reaxys Medicinal Chemistry excerpts all the relevant Quantitative data
7 ESSENTIAL INFORMATION: SUPPORTING CRITICAL STAGES IN THE DRUG DISCOVERY & DEVELOPMENT PIPELINE 9 COMPUTATIONAL CHEMIST (CADD*) I need to find hits for druggable targets (virtual screening) MEDICINAL CHEMIST I need to optimize chemical structures in order to improve affinity, selectivity ADMET properties and decrease side effects PHARMACOLOGIST I need to define relevant pharmacological models on animals DISCOVERY HIT TO LEAD LEAD OPTIMIZATION PRECLINICAL DEVELOPMENT COMPUTATIONAL CHEMIST (CADD*) I need to optimize affinity and selectivity of hits (Structure based design QSAR) COMPUTATIONAL CHEMIST (CADD*) I need to optimize other pharmaceutical properties while maintaining affinity (QSPR) SYNTHETIC CHEMIST I need to define the easiest and most productive way to reach my target compound PROJECT MANAGER I need to be up to date with regards to competitors working on the same subjects (Which compounds, targets are published in Journals and/or patents)
8 THE WORLD OF MEDICINAL CHEMISTRY AT YOUR FINGERTIPS 10 REAXYS MEDICINAL CHEMISTRY: THE MOST POWERFUL AND VERSATILE MEDICINAL CHEMISTRY DISCOVERY ENGINE ESSENTIAL INFORMATION 2.4 M chemical compounds 9 M biological experimental results 5100 Pharmacological targets RELEVANT ANSWERS Chemistry driven searches (Substructure/Similarity) Pharmacology driven searches (Target, Cell, Bioassay) Taxonomies-driven searches ACTIONABLE Intuitive and powerful user-interface No access barrier Flexible export (Manageable by user)
9 REAXYS MEDICINAL CHEMISTRY : PATENTS COVERAGE Patents Origin and starting date Patents count : US : 1971-present EP : 1979-present WO : 1978-present (English only) Patents are coming from the A61K class mainly but not only.
10 REAXYS MEDICINAL CHEMISTRY : JOURNALS COVERAGE articles are included in Reaxys Medicinal Chemistry corresponding to 1047 Journals from 1980 to present. Some articles stored in Reaxys Medicinal Chemistry are older than articles spread between 1979 and 1941.
11 ESSENTIAL INFORMATION COMPOUND CHEMICAL STRUCTURE,NAME, CODE, SYNONYM OF COMPOUND DRUGGABLE TARGET EXPLORE TARGET AFFINITY PATTERNS OF CHEMICAL COMPOUNDS IN VITRO AND CELL BASED ASSAYS IN VITRO ASSAYS (BINDING, SECOND MESSENGER ETC..) AND CELL BASED ASSAYS FOR EXAMPLE : AGGREGATION, ANGIOGENESIS, APOPTOSIS, CELL DIFFERENTIATION, CELLULAR CYCLE, CHONDROGENESIS ANIMAL MODELS DISEASE OVARIECTOMIZED RAT IN OSTEOPOROSIS, TREATMENT OF GLAUCOMA, XENOGRAFTED ANIMALS WITH TUMORS TO TEST AND DEVELOP ANTINEPLASTIC DRUGS PHARMACOKINETIC AND ADME PROPERTIES METABOLIC STABILITY, INTRINSIC CLEARANCE, HALF LIFE OF ELIMINATION, BIOAVAILABILITY, IN VIVO CLEARANCE TOXICITY CYTOTOXICITY, CARDIOTOXICITY, CHRONIC TOXICITY
12 INTERACT WITH YOUR WORKFLOW 14 Link to full text articles Link to Reaxys: Compounds Citations Link to full text Patent: Espacenet Link to Drug Bank Link to Uniprot Link to Embase Link to Protein 3D structure: PDB Export data in multiple formats: Text, Excel, SDF, RDF, XML files to be incorporated into third party tools
13 THANK YOU QUESTIONS? 15
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