DOI: 10.1016/s0959-440x(00)00105-6. Recent advances in structure-based rational drug design

Recent advances in structure-based rational drug design

10.1016/s0959-440x(00)00105-6

Crossref journal-article

Elsevier BV

Current Opinion in Structural Biology (78)

Bibliography

Gane, P. J., & Dean, P. M. (2000). Recent advances in structure-based rational drug design. Current Opinion in Structural Biology, 10(4), 401â404.

Authors 2

Paul J Gane (first)
Philip M Dean (additional)

References 33 Referenced 139

{'key': '10.1016/S0959-440X(00)00105-6_BIB1', 'first-page': '213', 'article-title': 'Accommodating protein flexibility in computational drug design', 'volume': '57', 'author': 'Carlson', 'year': '2000', 'journal-title': 'Mol Pharmacol'} / Mol Pharmacol / Accommodating protein flexibility in computational drug design by Carlson (2000)
10.1021/jp991997z / J Phys Chem A / Method for including the dynamic fluctuations of a protein in computer-aided drug design by Carlson (1999)
10.1002/(SICI)1097-0134(19990501)35:2<153::AID-PROT2>3.0.CO;2-E / Proteins / Docking of flexible ligands to flexible receptors in solution by molecular dynamics simulation by Mangoni (1999)
10.1002/(SICI)1097-0134(19991101)37:2<228::AID-PROT8>3.0.CO;2-8 / Proteins / Evaluation of the FLEXX incremental construction algorithm for protein–ligand docking by Kramer (1999)
10.1023/A:1008015827877 / J Comput Aided Mol Des / The sensitivity of the results of molecular docking to induced fit effects: application to thrombin, thermolysin and neuraminidase by Murray (1999)
10.1002/(SICI)1097-0134(19991115)37:3<334::AID-PROT3>3.0.CO;2-9 / Proteins / Efficacy and selectivity in flexible database docking by Knegtel (1999)
10.1110/ps.8.5.1134 / Protein Sci / The effect of multiple binding modes on empirical modeling of ligand docking to proteins by Brem (1999)
10.1002/(SICI)1097-0134(19990101)34:1<17::AID-PROT3>3.0.CO;2-1 / Proteins / The particle concept: placing discrete water molecules during protein–ligand docking predictions by Rarey (1999)
10.1002/(SICI)1097-0134(19991001)37:1<88::AID-PROT9>3.0.CO;2-O / Proteins / Exhaustive docking of molecular fragments with electrostatic solvation by Majeux (1999)
10.1023/A:1008068903544 / J Comput Aided Mol Des / Scoring functions: a view from the bench by Tame (1999)
10.1006/jmbi.1999.3371 / J Mol Biol / Knowledge-based scoring function to predict protein–ligand interactions by Gohlke (2000)
10.1021/jm980536j / J Med Chem / A general and fast scoring function for protein–ligand interactions: a simplified potential approach by Muegge (1999)
10.1002/(SICI)1096-987X(199908)20:11<1165::AID-JCC7>3.0.CO;2-A / J Comput Chem / BLEEP — potential of mean force describing protein-ligand interactions: I. Generating potential by Mitchell (1999)
10.1002/(SICI)1096-987X(199908)20:11<1165::AID-JCC7>3.3.CO;2-1 / J Comput Chem / BLEEP — potential of mean force describing protein–ligand interactions: 11. Calculation of binding energies and comparison with experimental data by Mitchell (1999)
10.1023/A:1008005918983 / J Comput Aided Mol Des / MCDOCK: a Monte Carlo simulation approach to the molecular docking problem by Liu (1999)
10.1002/(SICI)1096-987X(199903)20:4<412::AID-JCC3>3.0.CO;2-N / J Comput Chem / Prodock: software package for protein modeling and docking by Trosset (1999)
10.1023/A:1008066310669 / J Comput Aided Mol Des / DREAM++: flexible docking program for virtual combinatorial libraries by Makino (1999)
{'key': '10.1016/S0959-440X(00)00105-6_BIB18', 'first-page': '224', 'article-title': 'Integration of combinatorial chemistry and structure based drug design', 'volume': '2', 'author': 'Antel', 'year': '1999', 'journal-title': 'Curr Opin Drug Discov Dev'} / Curr Opin Drug Discov Dev / Integration of combinatorial chemistry and structure based drug design by Antel (1999)
10.1002/(SICI)1521-3773(19990315)38:6<736::AID-ANIE736>3.0.CO;2-R / Angew Chem Int Ed Engl / Hydrogen bonding, hydrophobic interactions, and failure of the rigid receptor hypothesis by Davis (1999)
10.1006/jmbi.1999.2621 / J Mol Biol / The discovery of steroids and other novel FKBP inhibitors using a molecular docking program by Burkhard (1999)
DockCrunch on World Wide Web URL: http://www.protherics.com/crunch.
10.1023/A:1008187802746 / J Comput Aided Mol Des / Theoretical investigation of substrate specificity for cytochromes P450 IA2, P450 IID6 and P450 IIIA4 by De Rienzo (2000)
10.1073/pnas.96.20.11000 / Proc Natl Acad Sci USA / Structure-assisted design of mechanism-based irreversible inhibitors of human rhinovirus 3C protease with potent antiviral activity against multiple rhinovirus serotypes by Matthews (1999)
10.1021/jm990330y / J Med Chem / Design, synthesis, and biological evaluation of potent thiazine- and thiazepine-based matrix metalloproteinase inhibitors by Almstead (1999)
10.1021/jm9904699 / J Med Chem / Design, synthesis, and biological evaluation of matrix metalloproteinase inhibitors derived from a modified proline scaffold by Cheng (1999)
10.1021/jm990366q / J Med Chem / Design and synthesis of piperazine-based matrix metallo-proteinase inhibitors by Cheng (2000)
10.1021/jm991013u / J Med Chem / Structure-based design, synthesis, and X-ray crystallography of a high-affinity antagonist of the Grb2-SH2 domain containing an asparagine mimetic by Furet (1999)
10.1016/S1388-1981(99)00157-2 / Biochim Biophys Acta / Structure-based design of a new class of anti-inflammatory drugs: secretory phospholipase A2 inhibitors, SPI by Mihelich (1999)
10.1073/pnas.96.8.4273 / Proc Natl Acad Sci USA / Structure-based design of sub-micromolar, biologically active inhibitors of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase by Aronov (1999)
10.1002/(SICI)1097-0282(1999)51:1<51::AID-BIP6>3.0.CO;2-U / Biopolymers / Structure-based discovery of tipranavir disodium (PNU-140690E): a potent, oral bio-available, non-peptidic HIV protease inhibitor by Thaisrivongs (1999)
10.1021/jm990554g / J Med Chem / The PPARs: from orphan receptors to drug discovery by Willson (2000)
10.1016/S0959-440X(00)00101-9 / Curr Opin Struct Biol / From fold to function by Moult (2000)
10.1074/jbc.275.10.7239 / J Biol Chem / Re-engineering of human urokinase provides a system for structure-based drug design at high resolution and reveals a novel structural subsite by Nienaber (2000)

Dates

Type	When
Created	23 years, 1 month ago (July 25, 2002, 12:40 p.m.)
Deposited	6 years, 4 months ago (April 20, 2019, 10:27 p.m.)
Indexed	2 months, 1 week ago (June 25, 2025, 6:26 p.m.)
Issued	25 years, 1 month ago (Aug. 1, 2000)
Published	25 years, 1 month ago (Aug. 1, 2000)
Published Print	25 years, 1 month ago (Aug. 1, 2000)

Funders 0

None

BibTeX

@article{Gane_2000, title={Recent advances in structure-based rational drug design}, volume={10}, ISSN={0959-440X}, url={http://dx.doi.org/10.1016/s0959-440x(00)00105-6}, DOI={10.1016/s0959-440x(00)00105-6}, number={4}, journal={Current Opinion in Structural Biology}, publisher={Elsevier BV}, author={Gane, Paul J and Dean, Philip M}, year={2000}, month=aug, pages={401–404} }

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