sybyl軟件與計算機(jī)輔助藥物設(shè)計-資料下載頁
2025-07-26 09:10本頁面
【正文】 ning 2 Million Comps. 15 years of WS ACD3D 1101001k10k100k1M Number of Compound 6 0 0 , 0 0 01 0 , 0 0 050020040D r ug Lik e Expe r t S e l e c tD e e p V SI ni t i a l V SPPAR ? Agon ist Discovery Process7Expe r i m e ntMDDR 凱鵬視算 106 DDDC_P_16 107 DDDC_P_15 108 DDDC_P_14 106 DDDC_P_13 107 DDDC_P_12 106 DDDC_P_11 108 DDDC_P_10 106 DDDC_P_09 107 DDDC_P_08 108 DDDC_P_07 108 DDDC_P_06 107 DDDC_P_05 107 DDDC_P_04 107 DDDC_P_03 107 DDDC_P_02 107 DDDC_P_01 陽性對照藥 108 (reference 9 108 ) Troglitazone 陽性對照藥 105(reference 105 ) 15dPGJ2 陽性對照藥 109 (no reference) Gi262570 Ki常數(shù) 化合物序號 凱鵬視算 PPAR??DDDCP06 plexes Virtual Screening Crystal 凱鵬視算 Molecular Diversity amp。 Combinatorial Chemistry Diversity and CombiChem ? Legion ? CombiLibMaker ? DiverseSolutions ? Selector 凱鵬視算 Legion/CombiLibMaker ? builds virtual binatorial libraries ? have 2 modes of operation ? core + sidechains ? bine reagents Diversity and CombiChem R 1 R 2O OR 3N NR4+ 15 diketones 31 hydrazines 465 products NNR 4R 1R 3R 2凱鵬視算 Selector Filtering Filter the database Excluded/included pounds Filtering criteria Diversity and CombiChem 凱鵬視算 Descriptors Fingerprints/Holograms ? Fingerprint ? presenceabsence of substructural molecular fragments ? Hologram ? counts of substructural molecular fragments NNN H2HM eNNNN H 2M eMolecular Fragments ... 0 1 1 0 1 1 1 1 1 1 1 Molecular Fingerprint 0 5 12 0 1 8 3 5 9 10 2 Molecular Hologram ? Interpound distance from ? Tanimoto or Cosine coefficients, Hamming distance 凱鵬視算 Descriptors CoMFA Fields ? Comparative Molecular Field Analysis ? Descriptors are field strengths around molecules ? Steric, electrostatic, Hbond, CoMSIA, indicator, … ? Fields directly encode shape amp。 property data ? Vector representation of fields pared by: ? Euclidian distance ? Tanimoto coefficient ? Cosine coefficient 凱鵬視算 Selector Diversity Selection ? Distance based ? must use distance based with highdimensional metrics ? example is 2D but reality is 1000D ? . Dissimilarity selection Compound Select pound at random Pick most different pound from 1st Pick most different pound from selected Diversity and CombiChem 凱鵬視算 DiverseSolutions Diversity Selection ? Cell based ? divide space into cells pick a pound form each Compound Diversity and CombiChem BCUT1 BCUT2 凱鵬視算 Thanks!
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