The role of protein 3D-structures in the drug discovery process.

Keywords

Drug discovery, Process (computing), Biochemical engineering, Computer science, Drug design

References

• Structure-based drug design: inhibitors of purine nucleoside phosphorylase.Jane Montgomery — 1993
• Prediction and evaluation of side‐chain conformations for protein backbone structuresPeter S. Shenkin, Hany Farid, Jacquelyn S. Fetrow — 1996
• X-ray crystallography of catechol O-methyltransferase: perspectives for target-based drug development.Francisco Bueno Carrillo, Jorge A. Navas, Manuel V. Hermenegildo — 1998
• Automation of X-ray crystallographyEnrique E. Abola, Peter Kühn, Thomas Earnest — 2000
• Protein NMR spectroscopy in structural genomicsG.T. Montelione, Deyou Zheng, Yuanpeng J. Huang — 2000
• Design and synthesis of novel tyrosine kinase inhibitors using a pharmacophore model of the ATP-binding site of the EGF-R.Peter Traxler, Pascal Furet, Helmut Mett — 1997
• From structure to function: Approaches and limitationsJanet M. Thornton, Annabel E. Todd, Duncan Milburn — 2000
• Protein production: feeding the crystallographers and NMR spectroscopistsA.M. Edwards, C.H. Arrowsmith, Dinesh Christendat — 2000
• Current state of automated crystallographic data analysisVictor S. Lamzin, Anastassis Perrakis — 2000
• From secondary structure to three‐dimensional structure: Improved dihedral angle probability distribution function for use with energy searches for native structures of polypeptides and proteinsBetty H. C. Cheng, Akbar Nayeem, Harold A. Scheraga — 1996
• Target selection for structural genomicsSteven E. Brenner — 2000
• Using known substructures in protein model building and crystallography.T. Alwyn Jones, Søren Thirup — 1986
• Determination of three-dimensional protein structures in solution by nuclear magnetic resonance: an overview.Kurt Wüthrich — 1989
• Who checks the checkers? Four validation tools applied to eight atomic resolution structures. EU 3-D Validation Network.KS Wilson, Susanna Butterworth, Zbigniew Dauter — 1998
• The rational design of trypanocidal drugs: selective inhibition of the glyceraldehyde-3-phosphate dehydrogenase in Trypanosomatidae.Mia Callens, V. Hannaert — 1995
• Crystal structure of an ACh-binding protein reveals the ligand-binding domain of nicotinic receptorsKatjuša Brejc, Willem J. van Dijk, Remco V. Klaassen — 2001
• Molecular dynamics simulation techniques for determination of molecular structures from nuclear magnetic resonance data.Ruud M. Scheek, Wilfred F. van Gunsteren, Robert Kaptein — 1989
• Structure of a glutamate-receptor ligand-binding core in complex with kainateN. Armstrong, Yu Sun, Guo-Qiang Chen — 1998
• Application of (quantitative) structure-activity relationships to progestagens: from serendipity to structure-based design.Roberta Bursi — 2000
• Recent advances in the chemistry of beta-lactam compounds as selected active-site serine beta-lactamase inhibitors.Oreste A. Mascaretti, Gerardo O. Danelón, Eduardo L. Setti — 1999

Cited by

• Protein structure-based design, synthesis strategy and in vitro pharmacological characterization of estrogen receptor alpha and beta selective compounds.Alexander Hillisch, Olaf Peters, Dirk Kosemund — 2004
• Utility of homology models in the drug discovery processAlexander Hillisch, Luis Felipe Pineda, Rolf Hilgenfeld — 2004
• Loopholes and missing links in protein modelingKaren A. Rossi, Carolyn A. Weigelt, Akbar Nayeem — 2007
• A comparative study of available software for high‐accuracy homology modeling: From sequence alignments to structural modelsAkbar Nayeem, Doree Sitkoff, Stanley R. Krystek — 2006
• Three-dimensional quantitative structure-activity relationship (3D-QSAR) analyses of choline acetyltransferase inhibitors.V. Chandrasekaran, Georgia B. McGaughey, Chester J. Cavallito — 2004
• Dissecting Physiological Roles of Estrogen Receptor α and β with Potent Selective Ligands from Structure-Based DesignAlexander Hillisch, Olaf Peters, Dirk Kosemund — 2004
• Protein‐Structure‐Based Prediction of Animal Model Suitability for Pharmacodynamic Studies of Subtype‐Selective EstrogensLuisella Toschi, Jochen Hilbig, Tim Wintermantel — 2006
• The impact of in silico screening in the discovery of novel and safer drug candidates.Didier Rognan — 2017
• Interactions of HIV-1 proteins with their cellular partners : insights from computational methodsVõ Cẩm Quy, Paolo Carloni — 2013
• GenSPARC: Generalized Structure- and Property-Aware Representations of Language Models for Compound-Protein Interaction PredictionAtsuhiro Tomita, Yiming Zhang, Mizuki Takemoto — 2025
• Drug Discovery Approaches toward Anti‐Parasitic AgentsA. Rohwer, R. J. Marhöfer, C. Caffrey — 2011
• 1 Drug Discovery Approaches Toward AntiParasitic AgentsA. Rohwer, Richard J. Marh, C. Caffrey — 2010
• models homology modeling : From sequence alignments to structural A comparative study of available software for high-accuracyDoree Sitkoff, Stanley Krystek — 2005

Related papers

• Human Pluripotent Stem-Cell-Derived Models as a Missing Link in Drug Discovery and DevelopmentXiying Lin, Jiayu Tang, Yan‐Ru Lou — 2021
• Biochemical marker discovery, testing and evaluation for facilitating OA drug discovery and development.Anne‐Christine Bay‐Jensen, Christian S. Thudium, Oreste Gualillo — 2017
• Role of computer-aided drug design in modern drug discoveryStephani Joy Y. Macalino, Vijayakumar Gosu, Sunhye Hong — 2015
• The relationship between rational drug design and drug side effectsJun Wang, Zhaoxia Li, Chengxiang Qiu — 2012
• Chemogenomic approaches to drug discovery: similar receptors bind similar ligandsThomas Klabunde — 2007
• Exploring the Role of Receptor Flexibility in Structure-Based Drug DiscoveryFerran Feixas, Steffen Lindert, William Sinko — 2013
• The Discussion on Essential Drug System and Rational Drug UsePang Hao-long — 2010