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Volumn 7, Issue 1, 2002, Pages 64-70

Virtual screening and fast automated docking methods

Author keywords

[No Author keywords available]

Indexed keywords

ALDOSE REDUCTASE INHIBITOR; CALCIUM ANTAGONIST; CYCLOTHIALIDINE; GYRASE INHIBITOR; LIGAND; NOVOBIOCIN; POTASSIUM CHANNEL BLOCKING AGENT; PROTEIN FARNESYLTRANSFERASE INHIBITOR; THROMBIN INHIBITOR; UNCLASSIFIED DRUG; DNA TOPOISOMERASE (ATP HYDROLYSING); ENZYME INHIBITOR; CYTOCHROME P450; G PROTEIN COUPLED RECEPTOR; GLYCERALDEHYDE 3 PHOSPHATE DEHYDROGENASE INHIBITOR;

EID: 0036007208     PISSN: 13596446     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1359-6446(01)02091-8     Document Type: Review
Times cited : (394)

References (58)
  • 10
    • 0032058905 scopus 로고    scopus 로고
    • RECAP - Retrosynthetic combinatorial analysis procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 511-522
    • Lewell, X.Q.1
  • 13
    • 0032190489 scopus 로고    scopus 로고
    • Screening a peptidyl database for potential ligands to proteins with side-chain flexibility
    • (1998) Proteins , vol.33 , pp. 74-87
    • Schnecke, V.1
  • 15
    • 0030599010 scopus 로고    scopus 로고
    • A fast flexible docking method using an incremental construction algorithm
    • (1996) J. Mol. Biol. , vol.261 , pp. 470-489
    • Rarey, M.1
  • 17
    • 0031552362 scopus 로고    scopus 로고
    • Development and validation of a genetic algorithm for flexible docking
    • (1997) J. Mol. Biol. , vol.267 , pp. 727-748
    • Jones, G.1
  • 18
    • 0029623184 scopus 로고
    • Computational methods to predict binding free energy in ligand-receptor complexes
    • (1995) J. Med. Chem. , vol.38 , pp. 4953-4967
    • Ajay1    Murcko, M.A.2
  • 21
    • 0033576680 scopus 로고    scopus 로고
    • Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins
    • (1999) J. Med. Chem. , vol.42 , pp. 5100-5109
    • Charifson, P.S.1
  • 26
    • 0034649618 scopus 로고    scopus 로고
    • Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations
    • (2000) J. Med. Chem. , vol.43 , pp. 4759-4767
    • Bissantz, C.1
  • 27
    • 1642288258 scopus 로고    scopus 로고
    • Novel inhibitors of DNA gyrase: 3D structure based biased needle screening, hit validation by biophysical methods, and 3D guided optimization. A promising alternative to random screening
    • (2000) J. Med. Chem. , vol.43 , pp. 2664-2674
    • Böhm, H.-J.1
  • 30
    • 0037011890 scopus 로고    scopus 로고
    • Development of a virtual screening method for identification of 'frequent hitters' in compound libraries
    • in press
    • J. Med. Chem.
    • Roche, O.1
  • 36
    • 0026345685 scopus 로고
    • Computer design of bioactive molecules: A method for receptor-based de novo ligand design
    • (1991) Proteins , vol.11 , pp. 314-328
    • Moon, J.1    Howe, W.2
  • 37
    • 0028036120 scopus 로고
    • Multiple highly diverse structures complementary to enzyme binding sites: Results of extensive application of a de novo design method incorporating combinatorial growth
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 5560-5571
    • Bohacek, R.S.1    McMartin, C.2
  • 38
    • 0028282687 scopus 로고
    • HOOK: A program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding site
    • (1994) Proteins , vol.19 , pp. 199-221
    • Eisen, M.B.1
  • 39
    • 0025988461 scopus 로고
    • Automatic creation of drug candidate structures based on receptor structure. Starting point for artificial lead generation
    • (1991) Tetrahedron , vol.41 , pp. 8985-8990
    • Nishibata, Y.1    Itai, A.2
  • 43
  • 45
    • 0031087525 scopus 로고    scopus 로고
    • PRO_SELECT: Combining structure-based drug design and combinatorial chemistry for rapid lead discovery. 1. Technology
    • (1997) J. Comput.-Aided Mol. Des. , vol.11 , pp. 193-207
    • Murray, C.W.1
  • 48
    • 0031003647 scopus 로고    scopus 로고
    • SMoG: De novo design method based on simple, fast, and accurate free energy estimates. 2. Case studies in molecular design
    • (1997) J. Am. Chem. Soc. , vol.119 , pp. 4608-4617
    • DeWitte, R.S.1
  • 49
    • 0027546998 scopus 로고
    • FOUNDATION: A program to retrieve all possible structures containing a user-defined minimum number of matching query elements from three-dimensional databases
    • (1993) J. Comput.-Aided Mol. Des. , vol.7 , pp. 623-647
    • Ho, C.M.1    Marshall, G.R.2
  • 52
    • 0033574397 scopus 로고    scopus 로고
    • The discovery of steroids and other novel FKBP inhibitors using a molecular docking program
    • (1999) J. Mol. Biol. , vol.287 , pp. 853-858
    • Burkhard, P.1
  • 53
    • 0034628541 scopus 로고    scopus 로고
    • Successful virtual screening of a chemical database for farnesyltransferase inhibitor leads
    • (2000) J. Med. Chem. , vol.43 , pp. 401-408
    • Perola, E.1
  • 54
    • 0035927424 scopus 로고    scopus 로고
    • Adenosine analogues as selective inhibitors of glyceraldehyde-3-phosphate dehydrogenase of Trypanosomatidae via structure-based drug design
    • (2001) J. Med. Chem. , vol.44 , pp. 2080-2093
    • Bressi, J.C.1
  • 56
    • 0035942512 scopus 로고    scopus 로고
    • Discovery of novel aldose reductase inhibitors using a protein structure-based approach: 3D-database search followed by design and synthesis
    • (2001) J. Med. Chem. , vol.44 , pp. 1718-1728
    • Iwata, Y.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.