Results 41 to 50 of about 28,587,314 (277)

Computational approaches for investigating protein-ligand interactions - towards an in-depth understanding of the dengue virus methyltransferase [PDF]

, 2013
Interactions between proteins and their ligands play crucial roles in many biological processes, such as metabolism, signaling, transport, regulation or molecular recognition. Understanding the molecular basis of protein-ligand interactions is thus of
Schmidt, Tobias Benjamin
core   +1 more source

Ligand-based virtual screening using binary kernel discrimination [PDF]

, 2005
This paper discusses the use of a machine-learning technique called binary kernel discrimination (BKD) for virtual screening in drug- and pesticide-discovery programmes.
Willett, P., Wilton, D.J., Chen, B., Mpanhanga, C., Harrison, R.F., Hert, J.   +5 more
core   +1 more source

Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity.

PLoS Computational Biology, 2020
Rational drug design for G protein-coupled receptors (GPCRs) is limited by the small number of available atomic resolution structures. We assessed the use of homology modeling to predict the structures of two therapeutically relevant GPCRs and strategies
Mariama Jaiteh, Ismael Rodríguez-Espigares, Jana Selent, Jens Carlsson   +3 more
doaj   +1 more source

Challenges, Applications, and Recent Advances of Protein-Ligand Docking in Structure-Based Drug Design

Molecules, 2014
The docking methods used in structure-based virtual database screening offer the ability to quickly and cheaply estimate the affinity and binding mode of a ligand for the protein receptor of interest, such as a drug target.
Sam Z. Grinter, Xiaoqin Zou
doaj   +1 more source

One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data

Journal of Cheminformatics, 2022
G protein-coupled receptors are involved in many biological processes, relaying the extracellular signal inside the cell. Signaling is regulated by the interactions between receptors and their ligands, it can be stimulated by agonists, or inhibited by ...
Luca Chiesa, Esther Kellenberger
doaj   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source

In Silico Methods for the Discovery of Orthosteric GABAB Receptor Compounds

Molecules, 2019
The GABAB receptor (GABAB-R) is a heterodimeric class C G protein-coupled receptor comprised of the GABAB1a/b and GABAB2 subunits. The endogenous orthosteric agonist γ-amino-butyric acid (GABA) binds within the extracellular Venus flytrap (VFT ...
Linn M. Evenseth, Dawid Warszycki, Andrzej J. Bojarski, Mari Gabrielsen, Ingebrigt Sylte   +4 more
doaj   +1 more source

A comprehensive review on promising anti-viral therapeutic candidates identified against main protease from SARS-CoV-2 through various computational methods

Journal of Genetic Engineering and Biotechnology, 2020
Background The COVID-19 pandemic caused by SARS-CoV-2 has shown an exponential trend of infected people across the planet. Crediting its virulent nature, it becomes imperative to identify potential therapeutic agents against the deadly virus.
Ekampreet Singh, Rameez Jabeer Khan, Rajat Kumar Jha, Gizachew Muluneh Amera, Monika Jain, Rashmi Prabha Singh, Jayaraman Muthukumaran, Amit Kumar Singh   +7 more
doaj   +1 more source

Implementing relevance feedback in ligand-based virtual screening using bayesian inference network [PDF]

, 2011
Recently, the use of the Bayesian network as an alternative to existing tools for similarity-based virtual screening has received noticeable attention from researchers in the chemoinformatics field.
Naomie Salim, Abdo, Ammar, Ammar Abdo, Salim, Naomie, Ahmed, Ali, Ali Ahmed   +5 more
core   +1 more source

Ligand-Based Virtual Screening Approach Using a New Scoring Function [PDF]

Journal of Chemical Information and Modeling, 2012
In this study, we aimed to develop a new ligand-based virtual screening approach using an effective shape-overlapping procedure and a more robust scoring function (denoted by the HWZ score for convenience). The HWZ score-based virtual screening approach was tested against the compounds for 40 protein targets available in the Database of Useful Decoys ...
Adel Hamza, Ning-Ning Wei, Chang-Guo Zhan   +2 more
openaire   +3 more sources