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

Application of Computer-Aided Drug Repurposing in the Search of New Cruzipain Inhibitors: Discovery of Amiodarone and Bromocriptine Inhibitory EffectsBELLERA, Carolina L; BALCAZAR, Darío E; ALBERCA, Lucas et al.Journal of chemical information and modeling. 2013, Vol 53, Num 9, pp 2402-2408, issn 1549-9596, 7 p.Article

Automated Large-Scale File Preparation, Docking, and Scoring: Evaluation of ITScore and STScore Using the 2012 Community Structure―Activity Resource BenchmarkGRINTER, Sam Z; CHENGFEI YAN; HUANG, Sheng-You et al.Journal of chemical information and modeling. 2013, Vol 53, Num 8, pp 1905-1914, issn 1549-9596, 10 p.Article

Automated Ligand- and Structure-Based Protocol for in Silico Prediction of Human Serum Albumin BindingLYNN HALL, Michelle; JORGENSEN, William L; WHITEHEAD, Lewis et al.Journal of chemical information and modeling. 2013, Vol 53, Num 4, pp 907-922, issn 1549-9596, 16 p.Article

Beyond the Scope of Free-Wilson Analysis: Building Interpretable QSAR Models with Machine Learning AlgorithmsHONGMING CHEN; CARLSSON, Lars; ERIKSSON, Mats et al.Journal of chemical information and modeling. 2013, Vol 53, Num 6, pp 1324-1336, issn 1549-9596, 13 p.Article

Bioturbo Similarity Searching: Combining Chemical and Biological Similarity To Discover Structurally Diverse Bioactive MoleculesWASSERMANN, Anne Mai; LOUNKINE, Eugen; GLICK, Meir et al.Journal of chemical information and modeling. 2013, Vol 53, Num 3, pp 692-703, issn 1549-9596, 12 p.Article

Comparing Neural-Network Scoring Functions and the State of the Art: Applications to Common Library ScreeningDURRANT, Jacob D; FRIEDMAN, Aaron J; ROGERS, Kathleen E et al.Journal of chemical information and modeling. 2013, Vol 53, Num 7, pp 1726-1735, issn 1549-9596, 10 p.Article

Comparison of Confirmed Inactive and Randomly Selected Compounds as Negative Training Examples in Support Vector Machine-Based Virtual ScreeningHEIKAMP, Kathrin; BAJORATH, Jürgen.Journal of chemical information and modeling. 2013, Vol 53, Num 7, pp 1595-1601, issn 1549-9596, 7 p.Article

Complementarity between in Silico and Biophysical Screening Approaches in Fragment-Based Lead Discovery against the A_2A Adenosine ReceptorDAN CHEN; RANGANATHAN, Anirudh; IJZERMAN, Adriaan P et al.Journal of chemical information and modeling. 2013, Vol 53, Num 10, pp 2701-2714, issn 1549-9596, 14 p.Article

Computational Repositioning and Experimental Validation of Approved Drugs for HIF-Prolyl Hydroxylase InhibitionMAHESH KUMAR TELI; RAJANIKANT, G. K.Journal of chemical information and modeling. 2013, Vol 53, Num 7, pp 1818-1824, issn 1549-9596, 7 p.Article

Conformational Determinants of the Activity of Antiproliferative Factor GlycopeptideMALLAJOSYULA, Sairam S; ADAMS, Kristie M; BARCHI, Joseph J et al.Journal of chemical information and modeling. 2013, Vol 53, Num 5, pp 1127-1137, issn 1549-9596, 11 p.Article

Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like MoleculesLUSCI, Alessandro; POLLASTRI, Gianluca; BALDI, Pierre et al.Journal of chemical information and modeling. 2013, Vol 53, Num 7, pp 1563-1575, issn 1549-9596, 13 p.Article

Design of Linear Ligands for Selective Separation Using a Genetic Algorithm Applied to Molecular ArchitectureSANTISO, Erik E; MUSOLINO, Nicholas; TROUT, Bernhardt L et al.Journal of chemical information and modeling. 2013, Vol 53, Num 7, pp 1638-1660, issn 1549-9596, 23 p.Article

Determination of Toxicant Mode of Action by Augmented Top Priority Fragment ClassCASALEGNO, Mosé; SELLO, Guido.Journal of chemical information and modeling. 2013, Vol 53, Num 5, pp 1113-1126, issn 1549-9596, 14 p.Article

Development of an Informatics Platform for Therapeutic Protein and Peptide AnalyticsHANSEN, Mark R; VILLAR, Hugo O; FEYFANT, Eric et al.Journal of chemical information and modeling. 2013, Vol 53, Num 10, pp 2774-2779, issn 1549-9596, 6 p.Article

Docking Challenge: Protein Sampling and Molecular Docking PerformanceELOKELY, Khaled M; OOERKSEN, Robert J.Journal of chemical information and modeling. 2013, Vol 53, Num 8, pp 1934-1945, issn 1549-9596, 12 p.Article

Exact Parallel Maximum Clique Algorithm for General and Protein GraphsDEPOLLI, Matjaž; KONC, Janez; ROZMAN, Kati et al.Journal of chemical information and modeling. 2013, Vol 53, Num 9, pp 2217-2228, issn 1549-9596, 12 p.Article

Exploring the Molecular Mechanism of Cross-Resistance to HIV-1 Integrase Strand Transfer Inhibitors by Molecular Dynamics Simulation and Residue Interaction Network AnalysisWEIWEI XUE; XIAOJIE JIN; LULU NING et al.Journal of chemical information and modeling. 2013, Vol 53, Num 1, pp 210-222, issn 1549-9596, 13 p.Article

FINDSITE^comb: A Threading/Structure-Based, Proteomic-Scale Virtual Ligand Screening ApproachHONGYI ZHOU; SKOLNICK, Jeffrey.Journal of chemical information and modeling. 2013, Vol 53, Num 1, pp 230-240, issn 1549-9596, 11 p.Article

Fighting Obesity with a Sugar-Based Library: Discovery of Novel MCH-1R Antagonists by a New Computational―VAST Approach for Exploration of GPCR Binding SitesHEIFETZ, Alexander; BARKER, Oliver; VERQUIN, Geraldine et al.Journal of chemical information and modeling. 2013, Vol 53, Num 5, pp 1084-1099, issn 1549-9596, 16 p.Article

Identification of New Fyn Kinase Inhibitors Using a FLAP-Based ApproachPOLI, Giulio; TUCCINARDI, Tiziano; RIZZOLIO, Flavio et al.Journal of chemical information and modeling. 2013, Vol 53, Num 10, pp 2538-2547, issn 1549-9596, 10 p.Article

Identification of Sumoylation Activating Enzyme 1 Inhibitors by Structure-Based Virtual ScreeningKUMAR, Ashutosh; ITO, Akihiro; HIROHAMA, Mikako et al.Journal of chemical information and modeling. 2013, Vol 53, Num 4, pp 809-820, issn 1549-9596, 12 p.Article

Impact of Substrate Protonation and Tautomerization States on Interactions with the Active Site of Arginase INAGAGARAJAN, Shanthi; FENGTIAN XUE; MACKERELL, Alexander D et al.Journal of chemical information and modeling. 2013, Vol 53, Num 2, pp 452-460, issn 1549-9596, 9 p.Article

Interactions and Stabilities of the UV RESISTANCE LOCUS8 (UVR8) Protein Dimer and Its Key MutantsMIN WU; STRID, Åke; ERIKSSON, Leif A et al.Journal of chemical information and modeling. 2013, Vol 53, Num 7, pp 1736-1746, issn 1549-9596, 11 p.Article

Mining the Characteristic Interaction Patterns on Protein―Protein Binding InterfacesYAN LI; ZHIHAI LIU; LI HAN et al.Journal of chemical information and modeling. 2013, Vol 53, Num 9, pp 2437-2447, issn 1549-9596, 11 p.Article