Results 121 to 130 of about 75,103 (257)

In silico generation of novel, drug-like chemical matter using the LSTM neural network

, 2017
The exploration of novel chemical spaces is one of the most important tasks of cheminformatics when supporting the drug discovery process. Properly designed and trained deep neural networks can provide a viable alternative to brute-force de novo ...
Ertl, Peter, Lewis, Richard, Martin, Eric, Polyakov, Valery   +3 more
core  

Designing of Promising VEGFR‐2 Inhibitors by Using QSAR Modeling, Molecular Docking, and Molecular Dynamic Simulation: Implications Toward the Treatment of Cancer

Journal of Chemistry, Volume 2026, Issue 1, 2026.
Background The vascular endothelial growth factor receptor 2 (VEGFR‐2) is considered one of the most studied therapeutic targets for the treatment of various cancers. Among many heterocyclic compounds, the oxadiazole derivatives have been reported to exhibit significant anticancer activities. Therefore, exploring these derivatives against VEGFR‐2 could
Aisha A. Alsfouk, Pervaiz Ali Channar, Muhammad Sajjad Bilal, Syeda Abida Ejaz, Song J. A. Kim, Sohini Basu Roy   +5 more
wiley   +1 more source

Some Degree‐Based Topological Indices Associated With Line Graphs of Backbone Deoxyribonucleic Acid Networks: A Polynomial Function Approximation

Journal of Mathematics, Volume 2026, Issue 1, 2026.
Topological indices have applications in understanding the structural characteristics of molecular networks, especially in computational chemistry and bioinformatics. In this research, we explore the degree‐based topological indices associated with the line graphs of the backbone deoxyribonucleic acid network, denoted by DNAn, and segmented backbone ...
Mohammad Mazyad Hazzazi, Hafiz Muhammad Bilal, Muhammad Nadeem, Kiran Naz, Arooj Murtaza, Abdu Qaid Alameri, G. Muhiuddin   +6 more
wiley   +1 more source

3D-QSAR of PET Agents for Imaging β-Amyloid in Alzheimer's Disease [PDF]

, 2007
Mi Kyoung Kim
openalex   +1 more source

Evaluation quantitative structure-activity relationship (QSAR) using ensemble learning methods on acetylcholinesterase inhibitors for Alzheimer's disease

, 2022

openalex   +1 more source

Topological Aspects of Quadratic Graphs and M‐Polynomials Utilizing Classes of Finite Quasigroups

Journal of Mathematics, Volume 2026, Issue 1, 2026.
Material science, drug design and toxicology studies, which relate a molecule’s structure to its numerous properties and activities, are studied with the use of the topological index. Graphs with finite algebraic structure find extensive applications in fields such as mathematics, elliptic curve cryptography, physics, robotics and information theory ...
Mohammad Mazyad Hazzazi, Muhammad Nadeem, Muhammad Kamran, Muhammad Sagir, Abdu Qaid Alameri, Pramita Mishra   +5 more
wiley   +1 more source

Exploring Graph Product Operations Through Eccentricity Connectivity Coindex: A Comprehensive QSPR Analysis of Octane Isomers

Journal of Mathematics, Volume 2026, Issue 1, 2026.
In this article, the first eccentricity connectivity coindex is introduced as ECI¯G=∑uv∉EGε2u+ε2v, in which ε(u) denotes the eccentricity of the vertex u in the simple connected graph G. Then, the exact expressions are obtained for the first eccentricity connectivity coindex of some graph products.
Suha Wazzan, Gul Ozkan Kizilirmak, Zafar Ullah   +2 more
wiley   +1 more source

Additional file 2 of The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models

, 2021
Agnieszka Gajewicz, Supratik Kar, Magdalena Piotrowska, Jerzy Leszczyński   +3 more
openalex   +1 more source

Guidance on the scientific data requirements for an application for authorisation of a food additive submitted under Regulation (EC) No 1331/2008

EFSA Journal, Volume 24, Issue 1, January 2026.
Abstract This guidance document applies to applications for a new authorisation as well as for a modification of an existing authorisation of a food additive, submitted under Regulation (EC) No 1333/2008. It defines the scientific data required to evaluate if the food additive is safe under the proposed conditions of use, in accordance with Articles 1 ...
EFSA Panel on Food Additives and Flavourings (FAF), Laurence Castle, Monica Andreassen, Gabriele Aquilina, Maria Lourdes Bastos, Polly Boon, Biagio Fallico, Rex FitzGerald, Maria Jose Frutos Fernandez, Bettina Grasl‐Kraupp, Ursula Gundert‐Remy, Rainer Gürtler, Eric Houdeau, Marcin Kurek, Henriqueta Louro, Patricia Morales, Sabina Passamonti, Stefania Barmaz, Maria Carfì, Consuelo Civitella, Gabriele Gagliardi, Federica Lodi, Carla Martino, Elena Mazzoli, Agnieszka Mech, Josef Daniel Rasinger, Ana Maria Rincon, Laura Ruggeri, Camilla Smeraldi, Alexandra Tard, Panagiota Zakidou   +30 more
wiley   +1 more source

3D-QSAR studies of triazafluorenone inhibitors of metabotropic glutamate receptor subtype 1

, 2007
Y. Nataraja Sekhar, Muttineni Ravikumar, M. Ravi Shashi Nayana, S.C. Mallena, Madala Kishore Kumar   +4 more
openalex   +1 more source