CheminformaticsWEGNER, Joerg Kurt; STERLING, Aaron; GUHA, Rajarshi et al.Communications of the ACM. 2012, Vol 55, Num 11, pp 65-75, issn 0001-0782, 11 p.Article

Comparative Evaluation of 3D Virtual Ligand Screening Methods: Impact of the Molecular Alignment on EnrichmentGIGANTI, David; GUILLEMAIN, Hélène; SPADONI, Jean-Louis et al.Journal of chemical information and modeling. 2010, Vol 50, Num 6, pp 992-1004, issn 1549-9596, 13 p.Article

Lessons Learned from Molecular Scaffold AnalysisYE HU; STUMPFE, Dagmar; BAJORATH, Jürgen et al.Journal of chemical information and modeling. 2011, Vol 51, Num 8, pp 1742-1753, issn 1549-9596, 12 p.Article

Les supercalculateurs décryptent la chimie du vivantCAFFAREL, Michel; SCEMAMA, Anthony.La Recherche (Imprimé). 2012, Num 469, pp 24-25, issn 0029-5671, 2 p., CAH2Article

One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search SpaceSPITZER, Gudrun M; HEISS, Mathias; MANGOLD, Martina et al.Journal of chemical information and modeling. 2010, Vol 50, Num 7, pp 1241-1247, issn 1549-9596, 7 p.Article

Programming reaction-diffusion processorsADAMATZKY, Andrew.Lecture notes in computer science. 2005, pp 33-46, issn 0302-9743, isbn 3-540-27884-2, 14 p.Conference Paper

Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy CurvesMALENOV, Dušan P; NINKOVIC, Dragan B; SREDOJEVIC, Dušan N et al.ChemPhysChem (Print). 2014, Vol 15, Num 12, pp 2458-2461, issn 1439-4235, 4 p.Article

On the Structuring of the Computational Chemistry Virtual Organization COMPCHEMLAGANA, Antonio; RIGANELLI, Antonio; GERVASI, Osvaldo et al.Lecture notes in computer science. 2006, pp 665-674, issn 0302-9743, isbn 3-540-34070-X, 10 p.Conference Paper

Check Your Confidence: Size Really Does MatterCARLSON, Heather A.Journal of chemical information and modeling. 2013, Vol 53, Num 8, pp 1837-1841, issn 1549-9596, 5 p.Article

Modeling, Informatics, and the Quest for ReproducibilityWALTERS, W. Patrick.Journal of chemical information and modeling. 2013, Vol 53, Num 7, pp 1529-1530, issn 1549-9596, 2 p.Article

Accurate Specification of Molecular Structures: The Case for Zero-Order Bonds and Explicit Hydrogen CountingCLARK, Alex M.Journal of chemical information and modeling. 2011, Vol 51, Num 12, pp 3149-3157, issn 1549-9596, 9 p.Article

Ligand-Based Virtual Screening Using Bayesian NetworksABDO, Ammar; BEINING CHEN; MUELLER, Christoph et al.Journal of chemical information and modeling. 2010, Vol 50, Num 6, pp 1012-1020, issn 1549-9596, 9 p.Article

Characterizing chemical bond strengths using generalized compliance constantsBRANDHORST, Kai; GRUNENBERG, Jörg.ChemPhysChem (Print). 2007, Vol 8, Num 8, pp 1151-1156, issn 1439-4235, 6 p.Article

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling ResearchFOURCHES, Denis; MURATOV, Eugene; TROPSHA, Alexander et al.Journal of chemical information and modeling. 2010, Vol 50, Num 7, pp 1189-1204, issn 1549-9596, 16 p.Article

Computational CatalysisNORRBY, Per-Ola; LLOYD-JONES, Guy C.Journal of molecular catalysis. A, Chemical. 2010, Vol 324, Num 1-2, issn 1381-1169, 161 p.Serial Issue

Modeling the material worldKNAPMAN, Katriona.American laboratory (Fairfield). 2000, Vol 32, Num 18, pp 19-22, issn 0044-7749, 3 p.Article

The Generation of FullerenesBRINKMANN, Gunnar; GOEDGEBEUR, Jan; MCKAY, Brendan D et al.Journal of chemical information and modeling. 2012, Vol 52, Num 11, pp 2910-2918, issn 1549-9596, 9 p.Article

Development of a Method To Consistently Quantify the Structural Distance between Scaffolds and To Assess Scaffold Hopping PotentialRUIFANG LI; STUMPFE, Dagmar; VOGT, Martin et al.Journal of chemical information and modeling. 2011, Vol 51, Num 10, pp 2507-2514, issn 1549-9596, 8 p.Article

An Open-Source Java Platform for Automated Reaction MappingCRABTREE, John D; MEHTA, Dinesh P; KOURI, Tina M et al.Journal of chemical information and modeling. 2010, Vol 50, Num 9, pp 1751-1756, issn 1549-9596, 6 p.Article

Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of EnrichmentsCRAIG, Ian R; ESSEX, Jonathan W; SPIEGEL, Katrin et al.Journal of chemical information and modeling. 2010, Vol 50, Num 4, pp 511-524, issn 1549-9596, 14 p.Article

Higher-order chemical programming styleBANATRE, J.-P; FRADET, P; RADENAC, Y et al.Lecture notes in computer science. 2005, pp 84-95, issn 0302-9743, isbn 3-540-27884-2, 12 p.Conference Paper

Explicit collision simulation of chemical reactions in a graph based artificial chemistryBENKÖ, Gil; FLAMM, Christoph; STADLER, Peter F et al.Lecture notes in computer science. 2005, pp 725-733, issn 0302-9743, isbn 3-540-28848-1, 1Vol, 9 p.Conference Paper

Lignin biosynthesis and degradation: a major challenge for computational chemistryDURBEEJ, Bo; WANG, Yan-Ni; ERIKSSON, Leif A et al.Lecture notes in computer science. 2003, pp 137-165, issn 0302-9743, isbn 3-540-00852-7, 29 p.Conference Paper

A Beowulf cluster for computational chemistryHAWICK, K. A; GROVE, D. A; CODDINGTON, P. D et al.Lecture notes in computer science. 2000, pp 535-538, issn 0302-9743, isbn 3-540-67553-1Conference Paper

Virtual Screening Yields Inhibitors of Novel Antifungal Drug Target, Benzoate 4-MonooxygenaseBERNE, Sabina; PODOBNIK, Barbara; GOBEC, Stanislav et al.Journal of chemical information and modeling. 2012, Vol 52, Num 11, pp 3053-3063, issn 1549-9596, 11 p.Article