[1]
|
EKINS S�� MESTRES J�� TESTA B. In silico pharmacology for drug discovery�� methods for virtual ligand screening and profiling [J]. Br J Pharmacol�� 2007�� 152(1��9-20.
|
[2]
|
LIU H F�� SHEN Q�� ZHANG J��et al. Evaluation of various inverse docking schemes in multiple targets identification [J]. J Mol Graph Model�� 2010�� 29(3��326-330.
|
[3]
|
CHEN Y P�� CHEN F. Identifying targets for drug discovery using bioinformatics [J]. Expert Opin Ther Targets�� 2008�� 12(4��383-389.
|
[4]
|
CHENNA R�� SUGAWARA H�� KOIKE T�� et al. Multiple sequence alignment with the Clustal series of programs [J]. Nucleic Acids Res�� 2003�� 31(13��3497-3500.
|
[5]
|
PEI J�� KIM B H�� GRISHIN N V. PROMALS3D�� a tool for multiple protein sequence and structure alignments [J]. Nucleic Acids Res�� 2008�� 36(7��2295-2300.
|
[6]
|
WISHART D S�� ARNDT D�� BERJANSKII M�� et al. PPT-DB�� the protein property prediction and testing database ��J��. Nucleic Acids Res�� 2008�� 36 (Database issue��222-229.
|
[7]
|
WANG S L�� SIM T B�� KIM Y S�� et al. Tools for target identification and validation [J]. Curr Opin Chem Biol�� 2004�� 8(4��371-377.
|
[8]
|
CHHABRA G�� SHARMA P�� ANANT A�� et al. Identification and modeling of a drug target for Clostridium perfringens SM101 [J]. Bioinformation�� 2010�� 4(7��278-289.
|
[9]
|
HAN L Y�� ZHENG C J�� XIE B�� et al. Support vector machines approach for predicting druggable proteins�� recent progress in its exploration and investigation of its usefulness [J]. Drug Discov Today�� 2007�� 12 (7-8��304-313.
|
[10]
|
CHEN Y Z�� ZHI D G. Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule [J]. Proteins�� 2001�� 43(2��217-226.
|
[11]
|
BERNARD P�� DUFRESNE-FAVETTA C�� FAVETTA P�� et al. Application of drug repositioning strategy to TOFISOPAM [J]. Curr Med Chem�� 2008�� 15(30��3196-3203.
|
[12]
|
KAPETANOVIC I M. Computer-aided drug discovery and development (CADDD�� in silico-chemico-biological approach [J]. Chem Biol Interact�� 2008��171(2��165-176.
|
[13]
|
ONDETTI M A�� RUBIN B�� CUSHMAN D W. Design of specific inhibitors of angiotensin-converting enzyme�� new class of orally active antihypertensive agents [J]. Science�� 1977�� 196 (4288��441-444.
|
[14]
|
TALELE T T�� KHEDKAR S A�� RIGBY A C. Successful applications of computer aided drug discovery�� moving drugs from concept to the clinic [J]. Curr Top Med Chem�� 2010�� 10(1��127-141.
|
[15]
|
GREER J�� ERICKSON J W�� BALDWIN J J�� et al. Application of the three-dimensional structures of protein target molecules in structure-based drug design [J]. J Med Chem�� 1994�� 37(8�� 1035-1054.
|
[16]
|
DE CLERCQ E. The history of antiretrovirals�� key discoveries over the past 25 years ��J��. Rev Med Virol�� 2009�� 19(5��287-299.
|
[17]
|
VON ITZSTEIN M. The war against influenza�� discovery and development of sialidase inhibitors [J]. Nat Rev Drug Discov�� 2007�� 6(12��967-974.
|
[18]
|
WOOLFREY J R�� WESTON G S. The use of computational methods in the discovery and design of kinase inhibitors[J]. Curr Pharm Des�� 2002�� 8(17��1527-1545.
|
[19]
|
WOOD J M�� MAIBAUM J�� RAHUEL J�� et al. Structure-based design of aliskiren�� a novel orally effective renin inhibitor [J]. Biochem Biophys Res Commun�� 2003�� 308(4�� 698-705.
|
[20]
|
COWAN-JACOB S W�� FENDRICH G�� FLOERSHEIMER A�� et al. Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia [J]. Acta Crystallogr D Biol Crystallogr�� 2007�� 63(Pt1��80-93.
|
[21]
|
NJOROGE F G�� CHEN K X�� SHIH N Y�� et al. Challenges in modern drug discovery�� a case study of boceprevir�� an HCV protease inhibitor for the treatment of hepatitis C virus infection [J]. Acc Chem Res�� 2008�� 41(1��50-59.
|
[22]
|
WEBBER S E�� BLECKMAN T M�� ATTARD J�� et al. Design of thymidylate synthase inhibitors using protein crystal structures�� The synthesis and biological evaluation of a novel class of 5-substituted quinazolinones ��J��. J Med Chem�� 1993�� 36(6��733-746.
|
[23]
|
LEVIN J I�� CHEN J M�� LAAKSO L M�� et al. Acetylenic TACE inhibitors. Part 3�� Thiomorpholine sulfonamide hydroxamates [J]. Bioorg Med Chem Lett�� 2006�� 16(6��1605-1609.
|
[24]
|
LIEBESCHUETZ J W�� JONES S D�� MORGAN P J�� et al. PRO_SELECT�� combining structure-based drug design and array-based chemistry for rapid lead discovery. 2. The development of a series of highly potent and selective factor Xa inhibitors [J]. J Med Chem�� 2002�� 45 (6��1221-1232.
|
[25]
|
ECCLES S A�� MASSEY A�� RAYNAUD F I�� et al. NVP-AUY922�� a novel heat shock protein 90 inhibitor active against xenograft tumor growth�� angiogenesis�� and metastasis [J]. Cancer Res�� 2008�� 68(8��2850-2860.
|
[26]
|
BYERS L D�� WOLFENDEN R. Binding of the by-product analog benzylsuccinic acid by carboxypep tidase A [J]. Biochemistry�� 1973�� 12(11��2070-2078.
|
[27]
|
CENTERS FOR DISEASE CONTROL AND PREVENTION (CDC. Estimates of deaths associated with seasonal influenza-United States�� 1976-2007 [R]. MMWR Morb Mortal Wkly Rep�� 2010�� 59(33��1057-1062.
|
[28]
|
CHAVAS L M�� KATO R�� SUZUKI N�� et al. Complexity in influenza virus targeted drug design�� interaction with human sialidases [J]. J Med Chem�� 2010�� 53(7��2998-3002.
|
[29]
|
VARGHESE J N�� LAVER W G�� COLMAN P M. Structure of the influenza virus glycoprotein antigen neuraminidase at 2.9�B resolution [J]. Nature�� 1983�� 303 (5912��35-40.
|
[30]
|
GOODFORD P J. A computational procedure for determining energetically favorable binding sites on biologically important macromolecules [J]. J Med Chem�� 1985�� 28(7��849-857.
|
[31]
|
YANG S Y. Pharmacophore modeling and applications in drug discovery�� challenges and recent advances [J]. Drug Discov Today�� 2010�� 15(11-12��444-450.
|
[32]
|
MARKT P�� FELDMANN C�� ROLLINGER J M�� et al. Discovery of novel CB2 receptor ligands by a pharmacophore-based virtual screening workflow [J]. J Med Chem�� 2009�� 52(2��369-378.
|
[33]
|
BAK A�� POLANSKI J. A 4D-QSAR study on anti-HIV HEPT analogues [J]. Bioorg Med Chem�� 2006�� 14(1��273-279.
|
[34]
|
OBERDORF C�� SCHMIDT T J�� W�zNSCH B. 5D-QSAR for spirocyclic sigma1 receptor ligands by Quasar receptor surface modeling [J]. Eur J Med Chem�� 2010�� 45(7��3116-3124.
|
[35]
|
KUO C L�� ASSEFA H�� KAMATH S�� et al. Application of CoMFA and CoMSIA 3D-QSAR and docking studies in optimization of mercaptobenzenesulfonamides as HIV-1 integrase inhibitors [J]. J Med Chem�� 2004�� 47(2��385-399.
|
[36]
|
LIU A L�� GUANG H�� ZHU L�� et al. 3D-QSAR analysis of a new type of acetylcholinesterase inhibitors [J]. Sci China C Life Sci�� 2007�� 50(6��726-730.
|
[37]
|
KELLENBERGER E�� SPRINGAEL J Y�� PARMENTIER M�� et al. Identification of nonpeptide CCR5 receptor agonists by structure-based virtual screening [J]. J Med Chem�� 2007�� 50(6��1294-1303.
|
[38]
|
COZZA G�� BONVINI P�� ZORZI E�� et al. Identification of ellagic acid as potent inhibitor of protein kinase CK2�� a successful example of a virtual screening application [J]. J Med Chem�� 2006�� 49(8��2363-2366.
|
[39]
|
LIU A L�� CAO H�� DU G. Drug screening for influenza neuraminidase inhibitors ��J��. Sci China C Life Sci�� 2005�� 48(1��1-5.
|
[40]
|
VARADY J�� WU X�� FANG X�� et al. Molecular modeling of the three-dimensional structure of dopamine 3 (D3 subtype receptor�� discovery of novel and potent D3 ligands through a hybrid pharmacophore-and structure-based database searching approach [J]. J Med Chem�� 2003�� 46(21��4377-4392.
|
[41]
|
LU Y�� NIKOLOVSKA-COLESKA Z�� FANG X�� et al. Discovery of a nanomolar inhibitor of the human murine double minute 2 (MDM2-p53 interaction through an integrated�� virtual database screening strategy ��J��. J Med Chem�� 2006�� 49(13��3759-3762.
|
[42]
|
WANG J. Comprehensive assessment of ADMET risks in drug discovery [J]. Curr Pharm Des�� 2009�� 15(19��2195-2219.
|
[43]
|
KHAN M T. Predictions of the ADMET properties of candidate drug molecules utilizing different QSAR/QSPR modelling approaches [J]. Curr Drug Metab�� 2010�� 11(4��285-295.
|
[44]
|
CALDWELL G W�� YAN Z�� TANG W�� et al. ADME Optimization and toxicity assessment in early-and late-phase drug discovery [J]. Curr Top Med Chem�� 2009�� 9(11��965-980.
|
[45]
|
KROEMER R T. Structure-based drug design�� docking and scoring ��J��. Curr Protein Pept Sci�� 2007�� 8(4��312-328.
|
[46]
|
LI J�� EHLERS T�� SUTTER J�� et al. CAESAR�� a new conformer generation algorithm based on recursive buildup and local rotational symmetry consideration [J]. J Chem Inf Model�� 2007�� 47(5��1923-1932.
|