Published in J Chem Inf Model on April 01, 2009
Facing the challenges of computational target prediction. J Cheminform (2014) 1.07
An integrated approach to knowledge-driven structure-based virtual screening. J Comput Aided Mol Des (2014) 0.82
Receptor-ligand molecular docking. Biophys Rev (2013) 0.78
Molecular complexes at a glance: automated generation of two-dimensional complex diagrams. Bioinformatics (2006) 1.33
Combining global and local measures for structure-based druggability predictions. J Chem Inf Model (2012) 1.27
From structure diagrams to visual chemical patterns. J Chem Inf Model (2010) 1.16
Novel technologies for virtual screening. Drug Discov Today (2004) 1.13
Modeling of metal interaction geometries for protein-ligand docking. Proteins (2008) 1.12
DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment. Bioinformatics (2012) 1.06
Scientific competency questions as the basis for semantically enriched open pharmacological space development. Drug Discov Today (2013) 1.04
Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function. J Comput Aided Mol Des (2011) 1.04
Recore: a fast and versatile method for scaffold hopping based on small molecule crystal structure conformations. J Chem Inf Model (2007) 1.03
From modeling to medicinal chemistry: automatic generation of two-dimensional complex diagrams. ChemMedChem (2007) 1.01
Analyzing the topology of active sites: on the prediction of pockets and subpockets. J Chem Inf Model (2010) 1.00
Flexible docking under pharmacophore type constraints. J Comput Aided Mol Des (2002) 0.97
Towards an integrated description of hydrogen bonding and dehydration: decreasing false positives in virtual screening with the HYDE scoring function. ChemMedChem (2008) 0.96
NAOMI: on the almost trivial task of reading molecules from different file formats. J Chem Inf Model (2011) 0.93
On the art of compiling and using 'drug-like' chemical fragment spaces. ChemMedChem (2008) 0.92
FlexNovo: structure-based searching in large fragment spaces. ChemMedChem (2006) 0.88
From activity cliffs to target-specific scoring models and pharmacophore hypotheses. ChemMedChem (2011) 0.87
Multiple-ligand-based virtual screening: methods and applications of the MTree approach. J Med Chem (2005) 0.87
FlexX-Scan: fast, structure-based virtual screening. Proteins (2004) 0.85
Fast automated placement of polar hydrogen atoms in protein-ligand complexes. J Cheminform (2009) 0.85
Automated drawing of structural molecular formulas under constraints. J Chem Inf Comput Sci (2004) 0.84
A consistent description of HYdrogen bond and DEhydration energies in protein-ligand complexes: methods behind the HYDE scoring function. J Comput Aided Mol Des (2012) 0.84
CONFECT: conformations from an expert collection of torsion patterns. ChemMedChem (2013) 0.84
Predicting enzymatic function from global binding site descriptors. Proteins (2012) 0.83
Reading PDB: perception of molecules from 3D atomic coordinates. J Chem Inf Model (2012) 0.83
Fast protein binding site comparison via an index-based screening technology. J Chem Inf Model (2013) 0.82
Facing the challenges of structure-based target prediction by inverse virtual screening. J Chem Inf Model (2014) 0.82
Unique ring families: a chemically meaningful description of molecular ring topologies. J Chem Inf Model (2012) 0.82
An integrated approach to knowledge-driven structure-based virtual screening. J Comput Aided Mol Des (2014) 0.82
Design of combinatorial libraries for the exploration of virtual hits from fragment space searches with LoFT. J Chem Inf Model (2011) 0.82
TrixX: structure-based molecule indexing for large-scale virtual screening in sublinear time. J Comput Aided Mol Des (2007) 0.81
MONA - Interactive manipulation of molecule collections. J Cheminform (2013) 0.81
Torsion angle preferences in druglike chemical space: a comprehensive guide. J Med Chem (2013) 0.80
Fully automated flexible docking of ligands into flexible synthetic receptors using forward and inverse docking strategies. J Chem Inf Model (2006) 0.80
Protein pocket and ligand shape comparison and its application in virtual screening. J Comput Aided Mol Des (2013) 0.79
Fast force field-based optimization of protein-ligand complexes with graphics processor. J Comput Chem (2012) 0.79
Feasibility of Active Machine Learning for Multiclass Compound Classification. J Chem Inf Model (2016) 0.78
In silico design, synthesis, and screening of novel deoxyhypusine synthase inhibitors targeting HIV-1 replication. ChemMedChem (2014) 0.78
SwiFT: an index structure for reduced graph descriptors in virtual screening and clustering. J Chem Inf Model (2007) 0.78
TFD: Torsion Fingerprints as a new measure to compare small molecule conformations. J Chem Inf Model (2012) 0.77
The valence state combination model: a generic framework for handling tautomers and protonation states. J Chem Inf Model (2014) 0.77
The Internet as Scientific Knowledge Base: Navigating the Chem-Bio Space. Mol Inform (2012) 0.77
Systematic benchmark of substructure search in molecular graphs - From Ullmann to VF2. J Cheminform (2012) 0.77
Second-generation de novo design: a view from a medicinal chemist perspective. J Comput Aided Mol Des (2009) 0.77
Evaluation of deoxyhypusine synthase inhibitors targeting BCR-ABL positive leukemias. Invest New Drugs (2012) 0.76
Interactive design of generic chemical patterns. Drug Discov Today (2013) 0.76
LoFT: similarity-driven multiobjective focused library design. J Chem Inf Model (2010) 0.76
Benchmark data sets for structure-based computational target prediction. J Chem Inf Model (2014) 0.76
De novo design by pharmacophore-based searches in fragment spaces. J Comput Aided Mol Des (2011) 0.76
Exploiting structural information for drug-target assessment. Future Med Chem (2014) 0.76
Searching for recursively defined generic chemical patterns in nonenumerated fragment spaces. J Chem Inf Model (2013) 0.76
Computational biotechnology: prediction of competitive substrate inhibition of enzymes by buffer compounds with protein-ligand docking. J Biotechnol (2012) 0.75
Exploring fragment spaces under multiple physicochemical constraints. J Comput Aided Mol Des (2007) 0.75
Improving similarity-driven library design: customized matching and regioselective feature trees. J Chem Inf Model (2011) 0.75
Searching for substructures in fragment spaces. J Chem Inf Model (2012) 0.75
10th ICCS/GCC Conference: 40 Years of Cheminformatics. J Chem Inf Model (2015) 0.75
Consistent two-dimensional visualization of protein-ligand complex series. J Cheminform (2011) 0.75
What is the potential of structure-based target prediction methods? Future Med Chem (2014) 0.75
Conformational sampling for large-scale virtual screening: accuracy versus ensemble size. J Chem Inf Model (2009) 0.75
Corrigendum: The Art of Compiling Protein Binding Site Ensembles. Mol Inform (2017) 0.75
Letter from the editors. J Chem Inf Model (2015) 0.75