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文章名     作者     期刊名     摘要     卷     期         如果没有找到您所需要的文献，请点击 ——此处申请     共38条记录   Chemoinformatics: Recent advances at the interfaces between computer and chemical information sciences, chemistry, and drug discovery Preface [作者：BAJORATH JUERGEN,期刊：Bioorganic & Medicinal Chemistry, 页码：5316-5316 , 文章类型： Editorial Material，,卷期：2012年20-18] Chemoinformatics: A view of the field and current trends in method development [作者：VOGT MARTIN; BAJORATH JUERGEN,期刊：Bioorganic & Medicinal Chemistry, 页码：5317-5323 , 文章类型： Review，,卷期：2012年20-18] The chemoinformatics field continues to evolve at the interface between computer science and chemistry. Chemical information and computational approaches in pharmaceutical research are major focal points of chemoinformat... Early phase drug discovery: Cheminformatics and computational techniques in identifying lead series [作者：DUFFY BRYAN C; ZHU LEI; DECORNEZ HELENE; KITCHEN DOUGLAS B,期刊：Bioorganic & Medicinal Chemistry, 页码：5324-5342 , 文章类型： Article，,卷期：2012年20-18] Early drug discovery processes rely on hit finding procedures followed by extensive experimental confirmation in order to select high priority hit series which then undergo further scrutiny in hit-to-lead studies. The ex... Combining multiple classifications of chemical structures using consensus clustering [作者：CHU CHIAWEI; HOLLIDAY JOHN D; WILLETT PETER,期刊：Bioorganic & Medicinal Chemistry, 页码：5366-5371 , 文章类型： Article，,卷期：2012年20-18] Consensus clustering involves combining multiple clusterings of the same set of objects to achieve a single clustering that will, hopefully, provide a better picture of the groupings that are present in a dataset. This L... Softening the Rule of Five-where to draw the line? [作者：PETIT JOACHIM; MEURICE NATHALIE; KAISER CHRISTINE; MAGGIORA GERALD,期刊：Bioorganic & Medicinal Chemistry, 页码：5343-5351 , 文章类型： Article，,卷期：2012年20-18] In order to improve the discovery and development of new drugs, a broad effort is being made to assess the 'drug-like' properties of molecules in early stages of the discovery-research process. Although there are numerou... Development of in silico filters to predict activation of the pregnane X receptor (PXR) by structurally diverse drug-like molecules [作者：MATTER HANS; ANGER LENNART T; GIEGERICH CLEMENS; GUESSREGEN STEFAN; HESSLER GERHARD; BARINGHAUS KARLHEINZ,期刊：Bioorganic & Medicinal Chemistry, 页码：5352-5365 , 文章类型： Article，,卷期：2012年20-18] The pregnane X receptor (PXR), a member of the nuclear hormone superfamily, regulates the expression of several enzymes and transporters involved in metabolically relevant processes. The significant induction of CYP450 e... Cluster analysis of the DrugBank chemical space using molecular quantum numbers [作者：AWALE MAHENDRA; REYMOND JEANLOUIS,期刊：Bioorganic & Medicinal Chemistry, 页码：5372-5378 , 文章类型： Article，,卷期：2012年20-18] DrugBank (>6000 approved and experimental drugs) was analyzed using molecular quantum numbers (MQNs), which are 42 integer value descriptors of molecular structure counting atoms, bonds, polar groups and topological feat... Hole filling and library optimization: Application to commercially available fragment libraries [作者：AN YULING; SHERMAN WOODY; DIXON STEVEN L,期刊：Bioorganic & Medicinal Chemistry, 页码：5379-5387 , 文章类型： Article，,卷期：2012年20-18] Compound libraries comprise an integral component of drug discovery in the pharmaceutical and biotechnology industries. While in-house libraries often contain millions of molecules, this number pales in comparison to the... Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors [作者：POONGAVANAM VASANTHANATHAN; HAIDER NORBERT; ECKER GERHARD F,期刊：Bioorganic & Medicinal Chemistry, 页码：5388-5395 , 文章类型： Article，,卷期：2012年20-18] P-Glycoprotein (P-gp, ABCB1) plays a significant role in determining the ADMET properties of drugs and drug candidates. Substrates of P-gp are not only subject to multidrug resistance (MDR) in tumor therapy, they are als... Using self-organizing maps to accelerate similarity search [作者：BONACHERA FANNY; MARCOU GILLES; KIREEVA NATALIA; VARNEK ALEXANDRE; HORVATH DRAGOS,期刊：Bioorganic & Medicinal Chemistry, 页码：5396-5409 , 文章类型： Article，,卷期：2012年20-18] While self-organizing maps (SOM) have often been used to map and describe chemical space, this paper focuses on their use to accelerate similarity searches based on vectors of high-dimensional real-value descriptors for ... New description of protein-ligand interactions using a spherical self-organizing map [作者：HASEGAWA KIYOSHI; FUNATSU KIMITO,期刊：Bioorganic & Medicinal Chemistry, 页码：5410-5415 , 文章类型： Article，,卷期：2012年20-18] In a previous report, we studied the mapping ability of the spherical self-organizing map (SSOM). The original 3D structure of the active site of the beta 2 protein structure was well reproduced by the SSOM. To validate ... Chemotography for multi-target SAR analysis in the context of biological pathways [作者：LOUNKINE EUGEN; KUTCHUKIAN PETER; PETRONE PAULA; DAVIES JOHN W; GLICK MEIR,期刊：Bioorganic & Medicinal Chemistry, 页码：5416-5427 , 文章类型： Article，,卷期：2012年20-18] The increasing amount of chemogenomics data, that is, activity measurements of many compounds across a variety of biological targets, allows for better understanding of pharmacology in a broad biological context. Rather ... BioProfile-Extract knowledge from corporate databases to assess cross-reactivities of compounds [作者：BECK BERND,期刊：Bioorganic & Medicinal Chemistry, 页码：5428-5435 , 文章类型： Article，,卷期：2012年20-18] In the last 1-15 years, many new technologies and approaches have been implemented in research in the pharmaceutical industry; these include high-throughput screening or combinatorial chemistry, which result in a rapidly... Database of bioactive ring systems with calculated properties and its use in bioisosteric design and scaffold hopping [作者：ERTL PETER,期刊：Bioorganic & Medicinal Chemistry, 页码：5436-5442 , 文章类型： Article，,卷期：2012年20-18] A system for identification of bioisosteric scaffolds is presented. The system uses a database of over 7000 scaffolds extracted from bioactive molecules. Scaffolds in the database are characterized by their size, shape, ... Bioactivity landscape modeling: Chemoinformatic characterization of structure-activity relationships of compounds tested across multiple targets [作者：WADDELL JACOB; MEDINAFRANCO JOSE L,期刊：Bioorganic & Medicinal Chemistry, 页码：5443-5452 , 文章类型： Article，,卷期：2012年20-18] Characterizing structure-activity relationships (SAR) of sets of compounds screened across different targets is crucial in several drug discovery endeavors. To this end, chemoinformatic approaches are emerging to charact... Who cares for the protons? [作者：CZODROWSKI PAUL,期刊：Bioorganic & Medicinal Chemistry, 页码：5453-5460 , 文章类型： Article，,卷期：2012年20-18] It is tempting to use standard protonation states for the analysis of protein-ligand interactions. Two different pK(a) calculation methods, PROPKA (protein pK(a)) and MCCE (multi conformation continuum electrostatics), w...