Published in Angew Chem Int Ed Engl on February 14, 2014
Design, preparation, and selection of DNA-encoded dynamic libraries. Chem Sci (2015) 0.77
trans-Symmetric Dynamic Covalent Systems: Connected Transamination and Transimination Reactions. Chemistry (2015) 0.76
Gelation-driven Dynamic Systemic Resolution: in situ Generation and Self-Selection of an Organogelator. Sci Rep (2015) 0.76
Structure-Based Optimization of Inhibitors of the Aspartic Protease Endothiapepsin. Int J Mol Sci (2015) 0.75
Fragment-Based Drug Design Facilitated by Protein-Templated Click Chemistry: Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin. Chemistry (2016) 0.75
Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin: Fragment-Based Drug Design Facilitated by Dynamic Combinatorial Chemistry. Angew Chem Int Ed Engl (2016) 0.75
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations. Nucleic Acids Res (2007) 7.07
A new method to detect related function among proteins independent of sequence and fold homology. J Mol Biol (2002) 2.79
Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors. Angew Chem Int Ed Engl (2002) 2.75
Assessing scoring functions for protein-ligand interactions. J Med Chem (2004) 2.41
Relibase: design and development of a database for comprehensive analysis of protein-ligand interactions. J Mol Biol (2003) 2.41
Increased levels of serum S100B protein in critically ill patients without brain injury. Shock (2006) 2.21
AffinDB: a freely accessible database of affinities for protein-ligand complexes from the PDB. Nucleic Acids Res (2006) 2.02
Adding calorimetric data to decision making in lead discovery: a hot tip. Nat Rev Drug Discov (2009) 1.74
DrugScore(CSD)-knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity prediction. J Med Chem (2005) 1.68
Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition. J Med Chem (2004) 1.57
Vascular-specific growth factor mRNA levels in the human diaphragm. Respiration (2005) 1.42
Successful virtual screening for novel inhibitors of human carbonic anhydrase: strategy and experimental confirmation. J Med Chem (2002) 1.38
Protonation changes upon ligand binding to trypsin and thrombin: structural interpretation based on pK(a) calculations and ITC experiments. J Mol Biol (2007) 1.37
Molecular docking screens using comparative models of proteins. J Chem Inf Model (2009) 1.36
Successful virtual screening for a submicromolar antagonist of the neurokinin-1 receptor based on a ligand-supported homology model. J Med Chem (2004) 1.28
DSX: a knowledge-based scoring function for the assessment of protein-ligand complexes. J Chem Inf Model (2011) 1.26
Metal ions as cofactors for the binding of inhibitors to methionine aminopeptidase: a critical view of the relevance of in vitro metalloenzyme assays. Angew Chem Int Ed Engl (2005) 1.24
Development, validation, and application of adapted PEOE charges to estimate pKa values of functional groups in protein-ligand complexes. Proteins (2006) 1.24
Ligand-supported homology modeling of g-protein-coupled receptor sites: models sufficient for successful virtual screening. Angew Chem Int Ed Engl (2004) 1.17
Ligand-supported homology modelling of protein binding-sites using knowledge-based potentials. J Mol Biol (2003) 1.13
Atypical protonation states in the active site of HIV-1 protease: a computational study. J Chem Inf Model (2007) 1.13
RNA editing modulates the binding of drugs and highly unsaturated fatty acids to the open pore of Kv potassium channels. EMBO J (2010) 1.12
Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry. J Mol Biol (2010) 1.08
A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J Med Chem (2011) 1.08
Crystal structure of 1-deoxy-D-xylulose-5-phosphate reductoisomerase, a crucial enzyme in the non-mevalonate pathway of isoprenoid biosynthesis. J Biol Chem (2001) 1.05
SFCscore: scoring functions for affinity prediction of protein-ligand complexes. Proteins (2008) 1.04
Subnanomolar Inhibitors from Computer Screening: A Model Study Using Human Carbonic Anhydrase II. Angew Chem Int Ed Engl (2001) 1.04
Utilising structural knowledge in drug design strategies: applications using Relibase. J Mol Biol (2003) 1.02
From the similarity analysis of protein cavities to the functional classification of protein families using cavbase. J Mol Biol (2006) 1.01
DrugScore meets CoMFA: adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein. J Med Chem (2002) 1.01
Targeting the open-flap conformation of HIV-1 protease with pyrrolidine-based inhibitors. ChemMedChem (2008) 0.99
Functional classification of protein kinase binding sites using Cavbase. ChemMedChem (2007) 0.99
Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J Mol Biol (2006) 0.99
Farnesyltransferase inhibitors inhibit the growth of malaria parasites in vitro and in vivo. Angew Chem Int Ed Engl (2004) 0.98
Virtual screening for inhibitors of human aldose reductase. Proteins (2004) 0.97
Physicochemical descriptors to discriminate protein-protein interactions in permanent and transient complexes selected by means of machine learning algorithms. Proteins (2006) 0.96
Novel deoxyxylulosephosphate-reductoisomerase inhibitors: fosmidomycin derivatives with spacious acyl residues. Arch Pharm (Weinheim) (2007) 0.96
Saccharin inhibits carbonic anhydrases: possible explanation for its unpleasant metallic aftertaste. Angew Chem Int Ed Engl (2007) 0.95
Structural and thermodynamic study on aldose reductase: nitro-substituted inhibitors with strong enthalpic binding contribution. J Mol Biol (2006) 0.95
Identification and mapping of small-molecule binding sites in proteins: computational tools for structure-based drug design. Farmaco (2002) 0.95
Mechanism and substrate specificity of tRNA-guanine transglycosylases (TGTs): tRNA-modifying enzymes from the three different kingdoms of life share a common catalytic mechanism. Chembiochem (2005) 0.94
An essential role for aspartate 264 in catalysis by tRNA-guanine transglycosylase from Escherichia coli. J Biol Chem (2003) 0.94
AFMoC enhances predictivity of 3D QSAR: a case study with DOXP-reductoisomerase. J Med Chem (2005) 0.94
Virtual screening for submicromolar leads of tRNA-guanine transglycosylase based on a new unexpected binding mode detected by crystal structure analysis. J Med Chem (2003) 0.93
Probing flexibility and "induced-fit" phenomena in aldose reductase by comparative crystal structure analysis and molecular dynamics simulations. Proteins (2004) 0.93
Crystal structure of 2-methylisocitrate lyase (PrpB) from Escherichia coli and modelling of its ligand bound active centre. J Mol Biol (2003) 0.93
Targeting the blind spot of polycationic nanocarrier-based siRNA delivery. ACS Nano (2012) 0.92
Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding. J Mol Biol (2007) 0.91
pH-dependent binding modes observed in trypsin crystals: lessons for structure-based drug design. Chembiochem (2002) 0.91
Structure of active coagulation factor XIII triggered by calcium binding: basis for the design of next-generation anticoagulants. Angew Chem Int Ed Engl (2013) 0.90
A structure-based approach to ligand discovery for 2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase: a target for antimicrobial therapy. J Med Chem (2009) 0.90
Enhancement of hydrophobic interactions and hydrogen bond strength by cooperativity: synthesis, modeling, and molecular dynamics simulations of a congeneric series of thrombin inhibitors. J Med Chem (2010) 0.90
Novel dehydroepiandrosterone derivatives with antiapoptotic, neuroprotective activity. J Med Chem (2009) 0.89
Tracing changes in protonation: a prerequisite to factorize thermodynamic data of inhibitor binding to aldose reductase. J Mol Biol (2007) 0.89
More than a simple lipophilic contact: a detailed thermodynamic analysis of nonbasic residues in the s1 pocket of thrombin. J Mol Biol (2009) 0.89
Strategies to search and design stabilizers of protein-protein interactions: a feasibility study. Proteins (2007) 0.89
Efficient similarity search in protein structure databases by k-clique hashing. Bioinformatics (2004) 0.89
High-affinity peroxisome proliferator-activated receptor β/δ-specific ligands with pure antagonistic or inverse agonistic properties. Mol Pharmacol (2011) 0.88
Computer-aided design and synthesis of nonpeptidic plasmepsin II and IV inhibitors. ChemMedChem (2008) 0.88
An old target revisited: two new privileged skeletons and an unexpected binding mode for HIV-protease inhibitors. Angew Chem Int Ed Engl (2005) 0.88
Dynamic combinatorial chemistry: a tool to facilitate the identification of inhibitors for protein targets. Chem Soc Rev (2015) 0.88
Dissecting the hydrophobic effect on the molecular level: the role of water, enthalpy, and entropy in ligand binding to thermolysin. Angew Chem Int Ed Engl (2013) 0.88
Development of inhibitors of the 2C-methyl-D-erythritol 4-phosphate (MEP) pathway enzymes as potential anti-infective agents. J Med Chem (2014) 0.88
Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin. J Mol Biol (2009) 0.87
Understanding protein-ligand interactions: the price of protein flexibility. J Mol Biol (2004) 0.87
From lin-benzoguanines to lin-benzohypoxanthines as ligands for Zymomonas mobilis tRNA-guanine transglycosylase: replacement of protein-ligand hydrogen bonding by importing water clusters. Chemistry (2012) 0.87
Novel type II fatty acid biosynthesis (FAS II) inhibitors as multistage antimalarial agents. ChemMedChem (2013) 0.87
fconv: Format conversion, manipulation and feature computation of molecular data. Bioinformatics (2011) 0.86
A 3D QSAR study on a set of dopamine D4 receptor antagonists. J Chem Inf Comput Sci (2003) 0.86
Use of biotin derivatives to probe conformational changes in proteins. J Biol Chem (2007) 0.86
Development of improved PPARβ/δ inhibitors. ChemMedChem (2011) 0.85
Multiple graph alignment for the structural analysis of protein active sites. IEEE/ACM Trans Comput Biol Bioinform (2007) 0.85
Structural insights into the neuroprotective-acting carbonyl reductase Sniffer of Drosophila melanogaster. J Mol Biol (2004) 0.85
Antihypertensive drug valsartan in solution and at the AT1 receptor: conformational analysis, dynamic NMR spectroscopy, in silico docking, and molecular dynamics simulations. J Chem Inf Model (2009) 0.84
How reliable are current docking approaches for structure-based drug design? Lessons from aldose reductase. Angew Chem Int Ed Engl (2007) 0.84
Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties. J Mol Biol (2010) 0.84
Flexible adaptations in the structure of the tRNA-modifying enzyme tRNA-guanine transglycosylase and their implications for substrate selectivity, reaction mechanism and structure-based drug design. Chembiochem (2003) 0.84
The low-dose corticotropin stimulation test in acute traumatic and non-traumatic brain injury: incidence of hypo-responsiveness and relationship to outcome. Intensive Care Med (2004) 0.84
Concise and efficient syntheses of preQ1 base, Q base, and (ent)-Q base. Org Biomol Chem (2012) 0.84
Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors. J Mol Biol (2010) 0.84
5alpha,8alpha-Epidioxysterols from the gorgonian Eunicella cavolini and the ascidian Trididemnum inarmatum: isolation and evaluation of their antiproliferative activity. Steroids (2008) 0.84
The crystal structure of Plasmodium falciparum glutamate dehydrogenase, a putative target for novel antimalarial drugs. J Mol Biol (2005) 0.84
Thermodynamic inhibition profile of a cyclopentyl and a cyclohexyl derivative towards thrombin: the same but for different reasons. Angew Chem Int Ed Engl (2007) 0.84
Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect. J Med Chem (2012) 0.83
Trypsin mutants for structure-based drug design: expression, refolding and crystallisation. Biol Chem (2002) 0.83
High-resolution crystal structure of aldose reductase complexed with the novel sulfonyl-pyridazinone inhibitor exhibiting an alternative active site anchoring group. J Mol Biol (2005) 0.83
Cavities tell more than sequences: exploring functional relationships of proteases via binding pockets. J Chem Inf Model (2013) 0.83
The mechanism of caseinolytic protease (ClpP) inhibition. Angew Chem Int Ed Engl (2013) 0.83
Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions. ChemMedChem (2007) 0.83
The isoprenoid-precursor dependence of Plasmodium spp. Nat Prod Rep (2012) 0.83
Synthesis and characterization of cytidine derivatives that inhibit the kinase IspE of the non-mevalonate pathway for isoprenoid biosynthesis. ChemMedChem (2008) 0.83
Microsatellite DNA instability in benign lung diseases. Respir Med (2005) 0.83
Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding. ChemMedChem (2012) 0.83
Evidence for a novel binding site conformer of aldose reductase in ligand-bound state. J Mol Biol (2007) 0.82
Studies addressing the importance of charge in the binding of fosmidomycin-like molecules to deoxyxylulosephosphate reductoisomerase. ChemMedChem (2008) 0.82
Comparative biophysical studies of sartan class drug molecules losartan and candesartan (CV-11974) with membrane bilayers. J Phys Chem B (2011) 0.82
Merging chemical and biological space: Structural mapping of enzyme binding pocket space. Proteins (2009) 0.81
Reconstructing the binding site of factor Xa in trypsin reveals ligand-induced structural plasticity. J Mol Biol (2003) 0.81
Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors. Angew Chem Int Ed Engl (2015) 0.81