Prospective exploration of synthetically feasible, medicinally relevant chemical space

Journal of Chemical Information and Modeling

Volumn 45, Issue 2, 2005, Pages 239-248

  Schürer, Stephan C ^a   Tyagi, Prashant ^a   Muskal, Steven M ^a  

^a Sertanty Inc ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; FILTERS (FOR FLUIDS); GENETIC ALGORITHMS; INFORMATION THEORY; OPTIMIZATION; REACTION KINETICS;

CHEMICAL COMPATIBILITY; CHEMICAL TRANSFORMATION; PHYSICOCHEMICAL FILTERS; REACTANTS;

SYNTHESIS (CHEMICAL);

MITOGEN ACTIVATED PROTEIN KINASE 14; PROTEIN KINASE INHIBITOR;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DRUG ANTAGONISM; DRUG DESIGN; FEASIBILITY STUDY; HEAT; METABOLISM; STRUCTURE ACTIVITY RELATION;

ALGORITHMS; COMPUTER SIMULATION; DRUG DESIGN; FEASIBILITY STUDIES; HEAT; MITOGEN-ACTIVATED PROTEIN KINASE 14; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PROTEIN KINASE INHIBITORS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 18344363754     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci0496853     Document Type: Article

References (35)

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15. Specifically these reactive functionalities and substructures were excluded: alkyl halides; alkyl, acyl sulfonates, sulfates, etc.; trichloroacetimidate and related derivatives; epoxides, aziridines, etc.; pyrilium salts and related; nitrogen or oxygen halides; sulfur halogen; allenes; ketenes; azo, diazo compounds, azides; nitroso compounds; acyl halides and related; anhydrides, bicarbonates and related; oxysuccinimides and derivatives; isocyanates, carbodiimides and related; isonitriles; activated esters and derivatives; ortho esters (acyclic); sulfinyl, sulfonyl halides, etc.; Michael acceptors; peroxides, disulfides and related; aldehydes, thioaldehydes and related; Schiff bases, imine derivatives; thioesters, thio acids and related; thiols, thiolates; hydrazines; hydroxylamines; sulfonic, sulfinic acids; reactive halo-aryl derivatives.
16. Specifically these undesired fragments were excluded: any element except C, H, N, O, S, B, F, Cl, Br, I.; nonstandard isotopes of these elements; extended aromatic carbon systems; >=4 halides; fluoroorganic compounds; unbranched chains >=5 atoms; long chain (>=9 carbons); adamantyl; crown ethers; dipeptides; ethylene >=4 units; unbranched, unsubstituted carbon cycle (>=7 atoms); >=4 conjugated double (or aromatic) bonds; >=2 conjugated acetylenes; >=3 nitro groups; >=4 acetales, aminales, ureas, guanidines, carbamates etc.; aminales, hemiaminals (acyclic); quaternary ammonium salts; lactones; thiourea, thioamide, thioketones, and related, etc. (acyclic); more then two halo-substituents per aryl group; more then one nitro group per aryl group, one nitro and two halides per aryl.
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