Results 41 to 50 of about 83 (82)

Molecular descriptors and multi-criteria decision-making approaches in cancer drug design

Ain Shams Engineering Journal
Cancer remains one of the leading causes of death worldwide, which motivates the search for computational tools able to prioritise candidate molecules before costly experimental screening.
Muhammad Kamran Jamil, Tehzeeb Arshad, Nazek Alessa, Amal S. Alali, Aisha Javed, Özge Çolakoğlu   +5 more
doaj   +1 more source

An algebraic graph neural network model for protein-ligand binding affinity prediction

Computational and Mathematical Biophysics
Predicting protein-ligand binding affinity is a fundamental challenge in drug discovery. Recent advances in deep learning have led to the development of numerous models, many of which rely on three-dimensional protein-ligand complex structures and focus ...
Ouru Augustine, Chen Xi, Yeagle Cameron, Chen Jiahui   +3 more
doaj   +1 more source

© Hindawi Publishing Corp. THE FULL NONRIGID GROUP THEORY FOR TRIMETHYLAMINE

, 2002
The nonrigid molecule group theory (NRG) in which the dynamical symmetry op-erations are defined as physical operations is a new field in chemistry. Smeyers in a series of papers applied this notion to determine the character table of re-stricted NRG of ...
Masood Hamadanian, Ali Reza Ashrafi
core  

Biomolecular Topology: Modelling and Analysis. [PDF]

Acta Math Sin Engl Ser, 2022
Liu J, Xia KL, Wu J, Yau SS, Wei GW.
europepmc   +1 more source

Quantifying steric hindrance and topological obstruction to protein structure superposition. [PDF]

Algorithms Mol Biol, 2021
Røgen P.
europepmc   +1 more source

Tilings with Nonflat Squares: A Characterization. [PDF]

Milan J Math, 2022
Friedrich M, Seitz M, Stefanelli U.
europepmc   +1 more source

A novel method for inference of acyclic chemical compounds with bounded branch-height based on artificial neural networks and integer programming. [PDF]

Algorithms Mol Biol, 2021
Azam NA, Zhu J, Sun Y, Shi Y, Shurbevski A, Zhao L, Nagamochi H, Akutsu T.   +7 more
europepmc   +1 more source

On an enhancement of RNA probing data using information theory. [PDF]

Algorithms Mol Biol, 2020
Li TJX, Reidys CM.
europepmc   +1 more source

On Properties of Distance-Based Entropies on Fullerene Graphs. [PDF]

Entropy (Basel), 2019
Ghorbani M, Dehmer M, Rajabi-Parsa M, Mowshowitz A, Emmert-Streib F.   +4 more
europepmc   +1 more source

On the bounds of degree-based topological indices of the Cartesian product of F-sum of connected graphs. [PDF]

J Inequal Appl, 2017
Imran M, Baby S, Siddiqui HMA, Shafiq MK.   +3 more
europepmc   +1 more source