Results 161 to 170 of about 28,587,314 (277)

Sublinear ligand-based virtual screening using bitmap indices

Chemistry Central Journal, 2009
Rarey M, Schlosser J, Schärfer C
doaj   +1 more source

Discovery of Sphingosine-1-Phosphate Receptor Modulators as Potential CHI3L1 Inhibitors by Ligand-Based Virtual Screening and Molecular Dynamics Simulations. [PDF]

ACS Omega
Aledavood E, Gil C, Comabella M, Martinez A.   +3 more
europepmc   +1 more source

Ligand-Based Virtual Screening, Molecular Docking, Molecular Dynamics, and MM-PBSA Calculations towards the Identification of Potential Novel Ricin Inhibitors. [PDF]

Toxins (Basel), 2020
Botelho FD, Dos Santos MC, Gonçalves ADS, Kuca K, Valis M, LaPlante SR, França TCC, de Almeida JSFD.   +7 more
europepmc   +1 more source

Machine Learning Unveils Isolated‐Surrounded Pt Motifs in High‐Entropy Alloys for Superior Low‐Temperature Ammonia Oxidation

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
A physics‐informed machine learning approach successfully decodes the complex catalytic activity of high‐entropy alloys for ammonia oxidation. By revealing a synergistic mechanism involving lattice and electronic couplings, the study identifies a superior “isolated‐surrounded” platinum motif.
Shangfeng Jiang, Ting Tao, Kexiang Guo, Xinyu Fan, Xu Zhang, Zhen Zhou   +5 more
wiley   +1 more source

High‐Strength, Fluorescent, Triboelectric Cellulose Hydrogel‐Derived Plastics Through Molecular Network Engineering for Energy Harvesting and Motion Sensing

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
Multifunctional cellulose hydrogel‐derived plastics (FCBPs) are fabricated via a novel molecular network engineering strategy involving epoxy cross‐linking, solvent exchange, and hot‐pressing techniques. The resulting materials exhibit high mechanical strength, excellent thermal/solvent resistance, stable fluorescence, complete biodegradability, and ...
Fuyuan Lu, Yifan Jiao, Yuxuan Chen, Zhezhe Zhou, Gaobo Lou, Caicai Li, Gaojie Jiao, Mark Lynch, Jialong Wen, Xiaochun Zhang, Pingan Song, Dan Sun   +11 more
wiley   +1 more source

AutoDock-SS: AutoDock for Multiconformational Ligand-Based Virtual Screening. [PDF]

J Chem Inf Model
Ni B, Wang H, Khalaf HKS, Blay V, Houston DR.   +4 more
europepmc   +1 more source

Methods for Ligand-Based Virtual Screening [PDF]

, 2012
openaire   +1 more source

Learning-to-rank for ligand-based virtual screening

Learning-to-rank for ligand-based virtual screening
identifier:oai:t2r2.star.titech.ac.jp ...
openaire   +1 more source

Artificial intelligence in preclinical epilepsy research: Current state, potential, and challenges

Epilepsia Open, EarlyView.
Abstract Preclinical translational epilepsy research uses animal models to better understand the mechanisms underlying epilepsy and its comorbidities, as well as to analyze and develop potential treatments that may mitigate this neurological disorder and its associated conditions. Artificial intelligence (AI) has emerged as a transformative tool across
Jesús Servando Medel‐Matus, Cesar Santana‐Gomez, Ruby G. Escalante, Dominique Duncan, Pedro F. Viana, Giulia Sofia Cereda, Naoto Kuroda, Aristea S. Galanopoulou   +7 more
wiley   +1 more source

Exploring benchmark dataset bias in ligand based virtual screening

Chemistry Central Journal, 2008
Rohrer SG, Baumann Knut
doaj   +1 more source