Predictive cartography of metal binders using generative topographic mapping

© 2017, Springer International Publishing AG. Generative topographic mapping (GTM) approach is used to visualize the chemical space of organic molecules (L) with respect to binding a wide range of 41 different metal cations (M) and also to b uild predictive models for stability constants (logK) of 1:1 (M:L) complexes using “density maps,” “activity landscapes,” and “selectivity landscapes” techniques. A two-dimensional map describing the entire set of 2962 metal binders reveals the selectivity and promiscuity zones with respect to individual metals or groups of metals with similar chemical properties (lanthanides, transition metals, etc). The GTM-based global (for entire set) and local (for selected subsets) models demonstrate a good predictive performance in the cross-validation procedure. It is also shown that the data likelihood could be used as a definition of the applicability domain of GTM-based models. Thus, the GTM approach represents an efficient tool for the predictive cartography of metal binders, which can both visualize their chemical space and predict the affinity profile of metals for new ligands

Across Space and Time. Papers from the 41st Conference on Computer Applications and Quantitative Methods in Archaeology, Perth, 25-28 March 2013

This volume presents a selection of the best papers presented at the forty-first annual Conference on Computer Applications and Quantitative Methods in Archaeology. The theme for the conference was "Across Space and Time", and the papers explore a multitude of topics related to that concept, including databases, the semantic Web, geographical information systems, data collection and management, and more

Across Space and Time Papers from the 41st Conference on Computer Applications and Quantitative Methods in Archaeology, Perth, 25-28 March 2013

The present volume includes 50 selected peer-reviewed papers presented at the 41st Computer Applications and Quantitative Methods in Archaeology Across Space and Time (CAA2013) conference held in Perth (Western Australia) in March 2013 at the University Club of Western Australia and hosted by the recently established CAA Australia National Chapter. It also hosts a paper presented at the 40th Computer Applications and Quantitative Methods in Archaeology (CAA2012) conference held in Southampton

World Multidisciplinary Civil Engineering- Architecture- Urban Planning symposium

We would like to express our sincere gratitude to all 900+ submissions by 600+ participants of WMCAUS 2018 from 60+ different countries all over the world for their interests and contributions in WMCAUS 2018. We wish you enjoy the World Multidisciplinary Civil Engineering-Architecture-Urban Planning Symposium – WMCAUS 2018 and have a pleasant stay in the city of romance Prague. We hope to see you again during next event WMCAUS 2019 which will be held in Prague (Czech Republic) approximately in the similar period

Predictive cartography of metal binders using generative topographic mapping

© 2017, Springer International Publishing AG. Generative topographic mapping (GTM) approach is used to visualize the chemical space of organic molecules (L) with respect to binding a wide range of 41 different metal cations (M) and also to b uild predictive models for stability constants (logK) of 1:1 (M:L) complexes using “density maps,” “activity landscapes,” and “selectivity landscapes” techniques. A two-dimensional map describing the entire set of 2962 metal binders reveals the selectivity and promiscuity zones with respect to individual metals or groups of metals with similar chemical properties (lanthanides, transition metals, etc). The GTM-based global (for entire set) and local (for selected subsets) models demonstrate a good predictive performance in the cross-validation procedure. It is also shown that the data likelihood could be used as a definition of the applicability domain of GTM-based models. Thus, the GTM approach represents an efficient tool for the predictive cartography of metal binders, which can both visualize their chemical space and predict the affinity profile of metals for new ligands

Predictive cartography of metal binders using generative topographic mapping

© 2017, Springer International Publishing AG. Generative topographic mapping (GTM) approach is used to visualize the chemical space of organic molecules (L) with respect to binding a wide range of 41 different metal cations (M) and also to b uild predictive models for stability constants (logK) of 1:1 (M:L) complexes using “density maps,” “activity landscapes,” and “selectivity landscapes” techniques. A two-dimensional map describing the entire set of 2962 metal binders reveals the selectivity and promiscuity zones with respect to individual metals or groups of metals with similar chemical properties (lanthanides, transition metals, etc). The GTM-based global (for entire set) and local (for selected subsets) models demonstrate a good predictive performance in the cross-validation procedure. It is also shown that the data likelihood could be used as a definition of the applicability domain of GTM-based models. Thus, the GTM approach represents an efficient tool for the predictive cartography of metal binders, which can both visualize their chemical space and predict the affinity profile of metals for new ligands

Predictive cartography of metal binders using generative topographic mapping

© 2017, Springer International Publishing AG. Generative topographic mapping (GTM) approach is used to visualize the chemical space of organic molecules (L) with respect to binding a wide range of 41 different metal cations (M) and also to b uild predictive models for stability constants (logK) of 1:1 (M:L) complexes using “density maps,” “activity landscapes,” and “selectivity landscapes” techniques. A two-dimensional map describing the entire set of 2962 metal binders reveals the selectivity and promiscuity zones with respect to individual metals or groups of metals with similar chemical properties (lanthanides, transition metals, etc). The GTM-based global (for entire set) and local (for selected subsets) models demonstrate a good predictive performance in the cross-validation procedure. It is also shown that the data likelihood could be used as a definition of the applicability domain of GTM-based models. Thus, the GTM approach represents an efficient tool for the predictive cartography of metal binders, which can both visualize their chemical space and predict the affinity profile of metals for new ligands