Results 31 to 40 of about 123,424 (284)

Graph of atomic orbitals and the molecular structure-descriptors based on it [PDF]

Journal of the Serbian Chemical Society, 2005
The graph of atomic orbitals (GAO) is a novel type of molecular graph, recently proposed by one of the authors. Various molecular structure-descriptors computed for GAO are compared with their analogs computed for ordinary molecular graphs.
ANDREY A. TOROPOV, IVAN GUTMAN, BORIS FURTULA   +2 more
doaj   +3 more sources

New polynomial-based molecular descriptors with low degeneracy. [PDF]

PLoS ONE, 2010
In this paper, we introduce a novel graph polynomial called the 'information polynomial' of a graph. This graph polynomial can be derived by using a probability distribution of the vertex set.
Matthias Dehmer, Laurin A J Mueller, Armin Graber   +2 more
doaj   +1 more source

Free and Open Source Chemistry Software in Research of Quantitative Structure-Toxicity Relationship of Pesticides

MATEC Web of Conferences, 2017
Pesticides are toxic chemicals aimed for the destroying pest on crops. Numerous data evidence about toxicity of pesticides on aquatic organisms. Since pesticides with similar properties tend to have similar biological activities, toxicity may be ...
Rastija Vesna, Agić Dejan, Brlas Kristian, Masand Vijay   +3 more
doaj   +1 more source

Constant Size Molecular Descriptors For Use With Machine Learning

, 2017
A set of molecular descriptors whose length is independent of molecular size is developed for machine learning models that target thermodynamic and electronic properties of molecules. These features are evaluated by monitoring performance of kernel ridge
Carr S., Christopher R. Collins, David J. Yaron, Duvenaud D. K., Geoffrey J. Gordon, Koch W., Montavon G., O. Anatole von Lilienfeld, Pedregosa F., Wong E.   +9 more
core   +1 more source

Comparison of Descriptor- and Fingerprint Sets in Machine Learning Models for ADME-Tox Targets

Frontiers in Chemistry, 2022
The screening of compounds for ADME-Tox targets plays an important role in drug design. QSPR models can increase the speed of these specific tasks, although the performance of the models highly depends on several factors, such as the applied molecular ...
Álmos Orosz, Károly Héberger, Anita Rácz   +2 more
doaj   +1 more source

Analyzing Learned Molecular Representations for Property Prediction

, 2019
Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular fingerprints or expert-
Barzilay, Regina, Coley, Connor, Eiden, Philipp, Gao, Hua, Guzman-Perez, Angel, Hopper, Timothy, Jaakkola, Tommi, Jensen, Klavs, Jin, Wengong, Kelley, Brian, Mathea, Miriam, Palmer, Andrew, Settels, Volker, Swanson, Kyle, Yang, Kevin   +14 more
core   +2 more sources

Investigation on Quantitative Structure-Activity Relationships of 1,3,4 Oxadiazole Derivatives as Potential Telomerase Inhibitors [PDF]

, 2018
The published manuscript is available at EurekaSelect via http://www.eurekaselect.com/164022/article, DOI : 10.2174/1570163815666180724113208. © 2018 Bentham ScienceA series of 1,3,4-oxadiazole derivatives with significant broad-spectrum anticancer ...
Almerico, Anna Maria, Pecoraro, Beatrice, Tutone, Marco   +2 more
core   +2 more sources

Clinical Insights Into Hypercalcemia of Malignancy in Childhood

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Hypercalcemia of malignancy (HCM) is a rare but life‐threatening metabolic emergency in children that occurs in less than 1% of pediatric cancer cases, with a reported incidence ranging from 0.4% to 1.0% across different studies. While it is observed in 10%–20% of adult malignancies, pediatric HCM remains relatively uncommon.
Hüseyin Anıl Korkmaz
wiley   +1 more source

Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors [PDF]

, 2011
Background: Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and ...
Angioni, Carlo Federico, Birod, Kerstin, Geppert, Tim, Grösch, Sabine, Rupp, Matthias, Schneider, Gisbert (Prof. Dr.), Schneider, Petra, Wang, Quan   +7 more
core  

Inter-cluster reactivity of Metallo-aromatic and anti-aromatic Compounds and Their Applications in Molecular Electronics: A Theoretical Investigation

, 2005
Local reactivity descriptors such as the condensed local softness and Fukui function have been employed to investigate the inter-cluster reactivity of the metallo-aromatic (Al4Li- and Al4Na-) and anti-aromatic (Al4Li4 and Al4Na4) compounds.
Aromaticity, Chako S., Chandra A. K., Chen Z., Curioni A., Curioni A., Datta A., De Proft F., De Proft F., For, Fowler P. W., Fowler P. W., Geerlings P., Haskal E. I., Havenith R. W. A., Hohenberg K., Kido J., Krishnamurty S., Kumar V., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Kuznetsov A. E., Li X., Li X., Lowdin P. O., Lowdin P. O., Mendez F., Nembach E., Nguyen L. T., Parr R. G., Parr R. G., Parr R. G., Parr R. G., Parr R. G., Pearson R. G., Pearson R. G., Pearson R. G., Perdew J. P., Ritter S. K., Roy R. K., Schmidt M. W., Shetty S., Shetty S., Tang J. X., Yang W., Yang W., Zhai H. J., Zhai H. J., Zhang Y.   +52 more
core   +1 more source