Title	Publication Date	Language	Citations
An extension of the pharmacophore kernel using radial atomtype fingerprints	2009/06/01	English
Tools for prediction of xenobiotics interaction with human cytochrome P450	2009/06/01	English
Analysis of structure-selectivity relationships through single- or dual step selectivity searching using 2D molecular fingerprints	2009/06/01	English
A detailed aanalysis of diphosphate binding sites in proteins	2009/06/01	English
Graph representation of molecular datasets: applications to dataset visualization and comparison using graph indices	2009/06/01	English
Additive inductive learning in QSAR/QSPR studies and molecular modeling	2009/06/01	English
Modelling the multi-target selectivity: o-phosphorylated oximes as serine hydrolase inhibitors	2009/06/01	English
Chemical complexity mapping in QSAR models	2009/06/01	English
Comparison of some linear regression methods – available in R – for a QSPR problem	2009/06/01	English
The perfect fit? Balancing predictive power and computational complexity for an atomistic model as prerequisite for nano-scale simulations	2009/06/01	English
SQUIRRELnovo: de novo design of a PPARα agonist by bioisosteric replacement	2009/06/01	English
Personalised information spaces for chemical digital libraries	2009/06/01	English
Knowledge-driven multi-objective de novodrug design	2009/06/01	English
Optimization and centralization of working processes in computational chemistry	2009/06/01	English
Sublinear ligand-based virtual screening using bitmap indices	2009/06/01	English
Validation of predicitve modelling techniques in drug design – influence of test set composition	2009/06/01	English
Selectivity of new caspase 3 and 8 tetrapeptide substrates can be explained by automated docking analysis	2009/06/01	English
Incorporating QSPR in the enumeration of fragment space	2009/06/01	English
Virtual chemical reactions for drug design	2009/06/01	English
Online chemical modeling environment	2009/06/01	English
Molecular modeling studies on dengue and West Nile Virus NS2B/NS3 protease inhibitor interaction	2009/06/01	English
From screening to searching: an index-driven approach to structure-based lead identification	2009/06/01	English
Dissecting the mechanism of adenosine kinase inhibition: new insights for drug designing	2009/06/01	English
A theoretical investigation of microhydration of cationic amino acids	2009/06/01	English
Reliability analysis of functional CNT	2009/06/01	English
Web-based computational chemistry	2009/06/01	English
Unlocking stereochemical diversity	2009/06/01	English
XFb – a combined approach for 2D ring drawing	2009/06/01	English
Molecular modeling studies of lipase-catalyzed β-lactam polymerization	2009/06/01	English
Ligand protonation states and stereoisomers in virtual screening	2009/06/01	English