資訊工程學系Tseng, Y. JaneY. JaneTsengMartin, EricEricMartinBologa, Cristian G.Cristian G.BologaAnang, S.Y.S.Y.AnangYUFENG JANE TSENG2018-09-102018-09-102013-05http://scholars.lib.ntu.edu.tw/handle/123456789/377630The "Cheminformatics aspects of high throughput screening (HTS): from robots to models" symposium was part of the computers in chemistry technical program at the American Chemical Society National Meeting in Denver, Colorado during the fall of 2011. This symposium brought together researchers from high throughput screening centers and molecular modelers from academia and industry to discuss the integration of currently available high throughput screening data and assays with computational analysis. The topics discussed at this symposium covered the data-infrastructure at various academic, hospital, and National Institutes of Health-funded high throughput screening centers, the cheminformatics and molecular modeling methods used in real world examples to guide screening and hit-finding, and how academic and non-profit organizations can benefit from current high throughput screening cheminformatics resources. Specifically, this article also covers the remarks and discussions in the open panel discussion of the symposium and summarizes the following talks on "Accurate Kinase virtual screening: biochemical, cellular and selectivity", "Selective, privileged and promiscuous chemical patterns in high-throughput screening" and "Visualizing and exploring relationships among HTS hits using network graphs". ? 2013 Springer Science+Business Media Dordrecht.658151 bytesapplication/pdfCheminformatics; Data-infrastructure; High throughput screening; Molecular modeling[SDGs]SDG3[SDGs]SDG92,3 diaminonaphthalene 1,4 dione; antimalarial agent; G protein coupled receptor; ion channel; naphthalene derivative; phosphotransferase; unclassified drug; accuracy; algorithm; antimalarial activity; article; bioinformatics; cell activity; cheminformatics; drug industry; drug potency; drug structure; enzyme assay; enzyme structure; false negative result; false positive result; high throughput screening; human; IC 50; mathematical analysis; molecular docking; molecular model; nonhuman; physical chemistry; Plasmodium falciparum; prediction; priority journal; quantitative structure activity relation; robotics; structure analysis; virtual reality; Colorado; Computational Biology; Drug Design; High-Throughput Screening Assays; Humans; Models, Chemical; United Statesjournal article10.1007/s10822-013-9646-6