Results 101 to 110 of about 4,458,384 (285)

Automatic selection of molecular descriptors using random forest: Application to drug discovery [PDF]

, 2016
The optimal selection of chemical features (molecular descriptors) is an essential pre-processing step for the efficient application of computational intelligence techniques in virtual screening for identification of bioactive molecules in drug discovery.
Pérez Sánchez, Horacio, Thapa, Anil, Barr, A.J., Cano, G., Benediktsson, J.A., Thapa, A., Cano, Gaspar, Garcia-Garcia, A, Garcia-Rodriguez, J., Barr, Alastair, Benediktsson, Jón Atli, Garcia-Garcia, Alberto, Garcia-Rodriguez, Jose, Perez-Sanchez, H.   +13 more
core   +1 more source

Lone‐Pair‐Induced Lattice Distortion in Lead‐Free Hybrid Perovskites for High‐Performance Nanogenerators

Advanced Functional Materials, EarlyView.
A lead‐free tin‐based hybrid perovskite is designed in which stereochemically active lone‐pair electrons on tin distort the crystal lattice and break its symmetry. Blended into a flexible polymer, the material converts pressure into electricity at milliwatt‐scale power density and continues working far below freezing, powering a commercial wristwatch ...
Majid Haji Bagheri, Asif Abdullah Khan, Md Fahim Al Fattah, Mahmoud Almadhoun, Shamaila Shahzadi, Aixi Pan, Md Soyaeb Hasan, Henry Wu, Arash Aghigh, Bhawna Bhawna, François Légaré, Vivek Maheshwari, Dayan Ban   +12 more
wiley   +1 more source

QKDTI A quantum kernel based machine learning model for drug target interaction prediction

Scientific Reports
Drug-target interaction (DTI) prediction is a critical task in computational drug discovery, enabling drug repurposing, precise medicine, and large-scale virtual screening.
Gundala Pallavi, Ali Altalbe, R. Prasanna Kumar   +2 more
doaj   +1 more source

DFT STUDY ON THE MECHANISTIC, ENERGETIC AND STRUCTURAL ASPECTS OF ADSORPTION OF TIRAPAZAMINE ONTO PRISTINE AND FUNCTIONALIZED CARBON NANOTUBES

Química Nova
Using density functional theory, noncovalent interactions and two mechanisms of covalent functionalization of drug tirapazamine with pristine, COOH and COCl functionalized carbon nanotube (NT, NTCOOH and NTCOCl) have been investigated.
Sadaf Avarand, Ali Morsali, Mohammad M. Heravi, S. Ali Beyramabadi   +3 more
doaj   +1 more source

Reaction‐Time pH Stabilization by Poly(acrylic acid) with Ethanol‐Mediated Growth Control for Efficient Hydrothermal Sb2(S,Se)3 Solar Cells

Advanced Functional Materials, EarlyView.
Poly(acrylic acid) acts as a reaction‐time pH buffer during hydrothermal Sb2(S,Se)3 growth through its COOH/COO‐ equilibrium. When combined with ethanol‐regulated growth, this buffering strategy reduces Sb‐O related surface disorder, improves local electronic uniformity and carrier collection, and increases the champion solar‐cell efficiency to 10.25%,
Juhee Lee, Geumha Lim, Wookyung Jeon, Seongju Park, Jinwoo Chu, Yohan Yoon, William Jo, Byungha Shin   +7 more
wiley   +1 more source

Role of Structural Disorder on Phonon Transport and Thermal Conductivity in Li6PS5Br

Advanced Functional Materials, EarlyView.
Solid electrolytes are fast ion and slow heat conductors. Although both transport properties are governed by lattice dynamics and atomic structure, their interplay remains poorly understood. Here, we study this interrelation in anion‐ordered and disordered Li6PS5Br.
Lukas Ketter, Ryoma Sasaki, Kyra Strotmann, Wolfgang G. Zeier, Yoshitaka Tateyama   +4 more
wiley   +1 more source

Application of the quantum mechanical IEF/PCM-MST hydrophobic descriptors to selectivity in ligand binding

, 2016
We have recently reported the development and validation of quantum mechanical (QM)-based hydrophobic descriptors derived from the parametrized IEF/PCM-MST continuum solvation model for 3D-QSAR studies within the framework of the Hydrophobic ...
Muñoz Muriedas, Jordi, Gibert, Enric, GINEX, Tiziana, COZZINI, Pietro, Herrero, Enric, Luque, F. Javier   +5 more
core   +1 more source

Managing Charge Transport and Exciton Generation for Highly Efficient, Bright, and Stable Near‐Infrared Organic Radical Light‐Emitting Diodes

Advanced Functional Materials, EarlyView.
High‐performing near‐infrared (NIR) organic light‐emitting diodes are demonstrated using an efficient and stable 800 nm‐emissive organic radical and a thermally activated delayed fluorescence (TADF) host. TADF‐assisted exciton generation combined with improved charge transport enables high external quantum efficiency (>8%), high radiance (>70,000 mW sr−
Hwan‐Hee Cho, Min‐Hsuan Chang, Yi‐Syun Chen, Tetsuro Kusamoto, Emrys W. Evans, Yuh‐Renn Wu, Richard H. Friend   +6 more
wiley   +1 more source

Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method

, 2019
The use of the Electronegativity Equalization Method (EEM) is presented for high performance calculation of molecular electrostatic descriptors, giving quite similar results to those obtained through Density Functional Theory (B3LYP/6-31G*) calculations.
Patrick Bultinck (448475), Ramon Carbó-Dorca (6549248), Wilfried Langenaeker (4920868), Jan P. Tollenaere (6549251)   +3 more
core   +2 more sources

Performance Prediction of Diester-Based Lubricants Using Quantitative Structure–Property Relationship and Artificial Neural Network Approaches

Lubricants
Ester-based lubricants have been widely used owing to their excellent overall performance. In this study, the quantitative structure–property relationship (QSPR) approach was combined with molecular descriptors, a genetic algorithm (GA), and an ...
Hanlu Wang, Yongkang Tang, Hui Wang, Pihui Pi, Yuxiu Zhou, Xingye Zeng   +5 more
doaj   +1 more source