Results 61 to 70 of about 4,091,521 (342)

Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods [PDF]

, 2013
A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure- Activity Relationship (QSAR) models, either using or not using molecular ...
Bertinetto, Carlo, Duce, Celia, Héberger, Károly, Solaro, Roberto   +3 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

Less may be more: an informed reflection on molecular descriptors for drug design and discovery

Molecular Systems Design & Engineering, 2020
The phenomenal advances of machine learning in the context of drug design have led to the development of a plethora of molecular descriptors. And yet, there might be value in using just a handful of them – inspired by our physical intuition.
Trent Barnard, Harry Hagan, S. Tseng, G. Sosso   +3 more
semanticscholar   +1 more source

Survival for Children Diagnosed With Wilms Tumour (2012–2022) Registered in the UK and Ireland Improving Population Outcomes for Renal Tumours of Childhood (IMPORT) Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background The Improving Population Outcomes for Renal Tumours of childhood (IMPORT) is a prospective clinical observational study capturing detailed demographic and outcome data on children and young people diagnosed with renal tumours in the United Kingdom and the Republic of Ireland.
Naomi Ssenyonga, Angela Lopez‐Cortes, Reem Al‐Saadi, Suzanne Tugnait, Kristina Dzhuma, Catriona Duncan, Gordan Vujanic, Tanzina Chowdhury, Claudia Allemani, Michel P. Coleman, Kathy Pritchard‐Jones, the Children's Cancer and Leukaemia Group (CCLG) Renal Tumour Special Interest Group, Hugh Bishop, Anthony McCarthy, Pamela Kearns, Helen Rees, Amos Burke, Meriel Jenney, Jane Pears, Hamish Wallace, Milind Ronghe, Tanzina Chowdhury, Susan Picton, Emma Ross, Lisa Howell, Bernadette Brennan, Gail Halliday, Richard Grundy, Shaun Wilson, Sucheta Vaidya, Daniel Yeomanson, Jessica Bate, Vesna Pavasovic, Jessica Bate, Sabine Irtan, Jesper Brok, Minou Oostveen, Kristina Dzhuma, Mark Weeks, Richard Williams, Mark Powis, Max Pachl, Bruce Okoye, Naima Smeulders, Gordan Vujanic, Oystein Olsen, Tom Watson, Susan Shelmerdine, Dan Saunders, Angela Lopez-Cortes, Taryn Treger, Tom Jackson, Suzanne Tugnait, Lisa Howell, Tanzina Chowdhury, Sam Behjati, Angela Polanco   +56 more
wiley   +1 more source

Cerebrospinal Fluid Liquid Biopsy Enables Targeted Therapy Without Tissue Diagnosis in Pediatric Low‐Grade Gliomas With BRAF V600E Mutation

Pediatric Blood &Cancer, EarlyView.
ABSTRACT We present two pediatric cases of pediatric low‐grade gliomas (PLGG) with BRAF V600E mutations diagnosed and monitored using cerebrospinal fluid (CSF) liquid biopsy analyzed via digital droplet PCR (ddPCR), without tissue biopsy. Both patients were treated with dabrafenib and trametinib and monitored through clinical assessments, magnetic ...
Hannah Sultan, Damien Faury, Alexander G. Weil, Harrison J. Westwick, Nada Jabado, Sébastien Perreault   +5 more
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  

A Systematic Review of Evidence on the Clinical Effectiveness of Surveillance Imaging in Children With Medulloblastoma and Ependymoma

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Surveillance imaging aims to detect tumour relapse before symptoms develop, but it's unclear whether earlier detection of relapse leads to better outcomes in children and young people (CYP) with medulloblastoma and ependymoma. This systematic review aims to identify relevant literature to determine the efficacy of surveillance magnetic ...
Lucy Shepherd, Melissa Taylor, Helen Fulbright, Bob Phillips   +3 more
wiley   +1 more source

QSAR study for carcinogenicity in a large set of organic compounds [PDF]

, 2012
In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken
Castro, Eduardo Alberto, Comelli, Nieves Carolina, Duchowicz, Pablo Román, Ortiz, Erlinda del Valle   +3 more
core   +2 more sources

A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors

Scientific Data, 2021
The highly-selective blood-brain barrier (BBB) prevents neurotoxic substances in blood from crossing into the extracellular fluid of the central nervous system (CNS).
Fanwang Meng, Yang Xi, Jinfeng Huang, P. Ayers   +3 more
semanticscholar   +1 more source

Improved Outcomes for Older Children, Adolescents, and Young Adults With Neuroblastoma in the Post‐Immunotherapy Era: An Updated Report From the International Neuroblastoma Risk Group

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background We describe clinical and biologic characteristics of neuroblastoma in older children, adolescents, and young adults (OCAYA); describe survival outcomes in the post‐immunotherapy era; and identify if there is an age cut‐off that best discriminates outcomes.
Rebecca J. Deyell, Kavitha Srivatsa, Paola Angelini, Pei‐Chi Kao, Brady Payne, Arlene Naranjo, Sveva Castelli, Miho Kato, Miki Ohira, Ulriche Pöetschger, Yaël Mossé, Lucas Moreno, Meredith S. Irwin, Ramya Ramanujachar, Wendy B. London   +14 more
wiley   +1 more source