Ultrafast de novo docking combining pharmacophores and combinatorics
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Holger Claussen | Hans Briem | Markus Lilienthal | Marcus Gastreich | H. Claussen | H. Briem | Markus Lilienthal | M. Gastreich
[1] Matthias Rarey,et al. FlexNovo: Structure‐Based Searching in Large Fragment Spaces , 2006, ChemMedChem.
[2] Didier Rognan,et al. Design of small-sized libraries by combinatorial assembly of linkers and functional groups to a given scaffold: application to the structure-based optimization of a phosphodiesterase 4 inhibitor. , 2005, Journal of medicinal chemistry.
[3] Denis Khachko,et al. A very large diversity space of synthetically accessible compounds for use with drug design programs , 2005, J. Comput. Aided Mol. Des..
[4] C. Dobson. Chemical space and biology , 2004, Nature.
[5] A. Hopkins,et al. Navigating chemical space for biology and medicine , 2004, Nature.
[6] J. Bajorath,et al. Docking and scoring in virtual screening for drug discovery: methods and applications , 2004, Nature Reviews Drug Discovery.
[7] Shaomeng Wang,et al. An Extensive Test of 14 Scoring Functions Using the PDBbind Refined Set of 800 Protein-Ligand Complexes , 2004, J. Chem. Inf. Model..
[8] Jie Luo,et al. Retrieval of Crystallographically-Derived Molecular Geometry Information , 2004, J. Chem. Inf. Model..
[9] S. Mallik,et al. Protein surface-assisted enhancement in the binding affinity of an inhibitor for recombinant human carbonic anhydrase-II. , 2004, Journal of the American Chemical Society.
[10] Alexander D. MacKerell,et al. Identification of non-phosphate-containing small molecular weight inhibitors of the tyrosine kinase p56 Lck SH2 domain via in silico screening against the pY + 3 binding site. , 2004, Journal of medicinal chemistry.
[11] Gerhard Klebe,et al. Virtual screening for inhibitors of human aldose reductase , 2004, Proteins.
[12] J. Wendoloski,et al. Identification of compounds with nanomolar binding affinity for checkpoint kinase-1 using knowledge-based virtual screening. , 2004, Journal of medicinal chemistry.
[13] M. Rarey. Protein–Ligand Docking in Drug Design , 2004 .
[14] Jordi Mestres,et al. Guided docking approaches to structure-based design and screening. , 2004, Current topics in medicinal chemistry.
[15] Sally A. Hindle,et al. The FlexX database docking environment--rational extraction of receptor based pharmacophores. , 2004, Current drug discovery technologies.
[16] R. Kisliuk. Deaza analogs of folic acid as antitumor agents. , 2003, Current pharmaceutical design.
[17] Renxiao Wang,et al. Comparative evaluation of 11 scoring functions for molecular docking. , 2003, Journal of medicinal chemistry.
[18] A. Rosowsky,et al. Further studies on the interaction of nonpolyglutamatable aminopterin analogs with dihydrofolate reductase and the reduced folate carrier as determinants of in vitro antitumor activity. , 2003, Biochemical pharmacology.
[19] Wolfgang Jahnke,et al. Second-site NMR screening and linker design. , 2003, Current topics in medicinal chemistry.
[20] Alexander D. MacKerell,et al. Consideration of Molecular Weight during Compound Selection in Virtual Target-Based Database Screening , 2003, J. Chem. Inf. Comput. Sci..
[21] J. Irwin,et al. Lead discovery using molecular docking. , 2002, Current opinion in chemical biology.
[22] F. Allen. The Cambridge Structural Database: a quarter of a million crystal structures and rising. , 2002, Acta crystallographica. Section B, Structural science.
[23] Joel E. Wright,et al. Synthesis and in vitro antitumor activity of new deaza analogues of the nonpolyglutamatable antifolate Nα-(4-amino-4-deoxypteroyl)-Nδ-hemiphthaloyl-l-ornithine (PT523) , 2002 .
[24] Thomas Lengauer,et al. Flexible docking under pharmacophore type constraints , 2002, J. Comput. Aided Mol. Des..
[25] Thomas Lengauer,et al. Bioinformatics ‐ From Genomes to Drugs , 2001 .
[26] Irwin D. Kuntz,et al. A genetic algorithm for structure-based de novo design , 2001, J. Comput. Aided Mol. Des..
[27] R Abagyan,et al. High-throughput docking for lead generation. , 2001, Current opinion in chemical biology.
[28] Matthias Rarey,et al. Similarity searching in large combinatorial chemistry spaces , 2001, J. Comput. Aided Mol. Des..
[29] M Rarey,et al. Detailed analysis of scoring functions for virtual screening. , 2001, Journal of medicinal chemistry.
[30] P. Seeburg,et al. Structural mechanism for STI-571 inhibition of abelson tyrosine kinase. , 2000, Science.
[31] A. Rosowsky,et al. Efficient utilization of the reduced folate carrier in CCRF-CEM human leukemic lymphoblasts by the potent antifolate N(alpha)-(4-amino-4-deoxypteroyl)-N(delta)-hemiphthaloyl-L- ornithine (PT523) and its B-ring analogues. , 2000, Biochemical pharmacology.
[32] A. Rosowsky,et al. The effect of side-chain, para-aminobenzoyl region, and B-ring modifications on dihydrofolate reductase binding, influx via the reduced folate carrier, and cytotoxicity of the potent nonpolyglutamatable antifolate N(alpha)-(4-amino-4-deoxypteroyl)-N(delta)-hemiphthaloyl-L- ornithine. , 2000, Pharmacology & therapeutics.
[33] G. Klebe,et al. Knowledge-based scoring function to predict protein-ligand interactions. , 2000, Journal of molecular biology.
[34] A R Leach,et al. Synergy between combinatorial chemistry and de novo design. , 2000, Journal of molecular graphics & modelling.
[35] Osman F. Güner,et al. Pharmacophore perception, development, and use in drug design , 2000 .
[36] Thomas Lengauer,et al. Evaluation of the FLEXX incremental construction algorithm for protein–ligand docking , 1999, Proteins.
[37] P. Hajduk,et al. Evaluation of PMF scoring in docking weak ligands to the FK506 binding protein. , 1999, Journal of medicinal chemistry.
[38] A. Rosowsky. PT523 and other aminopterin analogs with a hemiphthaloyl-L-ornithine side chain: exceptionally tight-binding inhibitors of dihydrofolate reductase which are transported by the reduced folate carrier but cannot form polyglutamates. , 1999, Current medicinal chemistry.
[39] Jeremy R. H. Tame,et al. Scoring functions: A view from the bench , 1999, J. Comput. Aided Mol. Des..
[40] Thomas Lengauer,et al. Docking of hydrophobic ligands with interaction-based matching algorithms , 1999, German Conference on Bioinformatics.
[41] A. Rosowsky,et al. Synthesis and Potent Antifolate Activity and Cytotoxicity of B-Ring Deaza Analogues of the Nonpolyglutamatable Dihydrofolate Reductase Inhibitor Nα-(4-Amino-4-deoxypteroyl)-Nδ-hemiphthaloyl-l-ornithine (PT523) , 1998 .
[42] Matthias Rarey,et al. Feature trees: A new molecular similarity measure based on tree matching , 1998, J. Comput. Aided Mol. Des..
[43] Thomas Lengauer,et al. Multiple automatic base selection: Protein–ligand docking based on incremental construction without manual intervention , 1997, J. Comput. Aided Mol. Des..
[44] Thomas Lengauer,et al. A fast flexible docking method using an incremental construction algorithm. , 1996, Journal of molecular biology.
[45] Tad Hurst,et al. Flexible 3D searching: The directed tweak technique , 1994, J. Chem. Inf. Comput. Sci..
[46] J. Gasteiger,et al. FROM ATOMS AND BONDS TO THREE-DIMENSIONAL ATOMIC COORDINATES : AUTOMATIC MODEL BUILDERS , 1993 .
[47] Hans-Joachim Böhm,et al. The computer program LUDI: A new method for the de novo design of enzyme inhibitors , 1992, J. Comput. Aided Mol. Des..