Results 41 to 50 of about 380,898 (297)
Enhancing the effectiveness of ligand-based virtual screening using data fusion [PDF]
, 2006 Data fusion is being increasingly used to combine the outputs of different types of sensor. This paper reviews the application of the approach to ligand-based virtual screening, where the sensors to be combined are functions that score molecules in a ...
Willett, P.
core +1 more source
Journal of Cheminformatics, 2023 Many recently proposed structure-based virtual screening models appear to be able to accurately distinguish high affinity binders from non-binders. However, several recent studies have shown that they often do so by exploiting ligand-specific biases in ...
Thomas E. Hadfield +2 more
doaj +1 more source
Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands [PDF]
, 2019 In this study, we report a ligand-guided homology modeling approach allowing the analysis of relevant binding site residue conformations and the identification of two novel histamine H3 receptor ligands with binding affinity in the nanomolar range.
Hagenow, Stefanie +3 more
core +2 more sources
Ligand-Based Virtual Screening Using Bayesian Inference Network and Reweighted Fragments
The Scientific World Journal, 2012 Many of the similarity-based virtual screening approaches assume that molecular fragments that are not related to the biological activity carry the same weight as the important ones.
Ali Ahmed, Ammar Abdo, Naomie Salim
doaj +1 more source
Drug Discovery Today: Technologies, 2006 Although the term virtual screening as the in silico analog of high throughput screening has been coined only a decade ago, virtual screening is now a widespread lead identification method in the pharmaceutical industry. A myriad of different methods have been developed exploiting the growing library of target structures and assay data as a basis for ...
Muegge, Ingo, Oloff, Scott
openaire +2 more sources
Molecular Oncology, EarlyView.Liquid biopsy enables minimally invasive, real‐time molecular profiling through analysis of circulating biomarkers in biological fluids. This Perspective highlights the importance of training pathologists through integrative educational programs, such as the European Masters in Molecular Pathology, to ensure effective and equitable implementation of ...
Marius Ilié +13 more
wiley +1 more source
Journal of Pharmaceutical Research, 2023 Introduction: Artificial intelligence (AI) has the potential to revolutionize drug design and discovery by significantly reducing the time and costs involved in developing new drugs.
Varun Pareek +4 more
doaj +1 more source
Dynamic and multi-pharmacophore modeling for designing polo-box domain inhibitors. [PDF]
, 2014 The polo-like kinase 1 (Plk1) is a critical regulator of cell division that is overexpressed in many types of tumors. Thus, a strategy in the treatment of cancer has been to target the kinase activity (ATPase domain) or substrate-binding domain (Polo-box
Lee, Keun Woo +4 more
core +3 more sources
Rethinking plastic waste: innovations in enzymatic breakdown of oil‐based polyesters and bioplastics
FEBS Open Bio, EarlyView.Plastic pollution remains a critical environmental challenge, and current mechanical and chemical recycling methods are insufficient to achieve a fully circular economy. This review highlights recent breakthroughs in the enzymatic depolymerization of both oil‐derived polyesters and bioplastics, including high‐throughput protein engineering, de novo ...
Elena Rosini +2 more
wiley +1 more source
Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors [PDF]
, 2011 Background: Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and ...
Angioni, Carlo Federico +7 more
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