Algebraic shortcuts for leave-one-out cross-validation in supervised network inference [PDF]
, 2020 Supervised machine learning techniques have traditionally been very successful at reconstructing biological networks, such as protein-ligand interaction, protein-protein interaction and gene regulatory networks.
Airola, Antti +4 more
core +1 more source
Evolutionary and molecular foundations of multiple contemporary functions of the nitroreductase superfamily. [PDF]
, 2017 Insight regarding how diverse enzymatic functions and reactions have evolved from ancestral scaffolds is fundamental to understanding chemical and evolutionary biology, and for the exploitation of enzymes for biotechnology.
Akiva, Eyal +3 more
core +1 more source
Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows [PDF]
, 2017 We describe a computational protocol to aid the design of small molecule and peptide drugs that target protein-protein interactions, particularly for anti-cancer therapy. To achieve this goal, we explore multiple strategies, including finding binding hot
A Goncearenco +44 more
core +1 more source
Evolutionary conservation of influenza A PB2 sequences reveals potential target sites for small molecule inhibitors. [PDF]
, 2017 The influenza A basic polymerase protein 2 (PB2) functions as part of a heterotrimer to replicate the viral RNA genome. To investigate novel PB2 antiviral target sites, this work identified evolutionary conserved regions across the PB2 protein sequence ...
Kukol, A. +3 more
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Rampant exchange of the structure and function of extramembrane domains between membrane and water soluble proteins. [PDF]
, 2013 Of the membrane proteins of known structure, we found that a remarkable 67% of the water soluble domains are structurally similar to water soluble proteins of known structure. Moreover, 41% of known water soluble protein structures share a domain with an
Bowie, James U +3 more
core +3 more sources
Rapid evolution of chemosensory receptor genes in a pair of sibling species of orchid bees (Apidae: Euglossini). [PDF]
, 2015 BackgroundInsects rely more on chemical signals (semiochemicals) than on any other sensory modality to find, identify, and choose mates. In most insects, pheromone production is typically regulated through biosynthetic pathways, whereas pheromone sensory
Brand, Philipp +5 more
core +3 more sources
, 2020 Additional file 1: Figure S1. The percentage of control (POC) and binding constant values of the final hits. For every inhibitor proved in biochemical assay, its binding constant (Kd in nM) and percentage of control (the lowest percentage of control or kinase in solid support confirms the competition between test molecule and immobilized molecule for ...
Prasannavenkatesh Durai +3 more
openaire +1 more source
Repurposing designed mutants: a valuable strategy for computer-aided laccase engineering – the case of POXA1b [PDF]
, 2017 The broad specificity of laccases, a direct consequence of their shallow binding site, makes this class of enzymes a suitable template to build specificity toward putative substrates.
Giacobelli, Valerio G. +6 more
core +2 more sources
Structural Prediction of Protein–Protein Interactions by Docking: Application to Biomedical Problems [PDF]
, 2018 A huge amount of genetic information is available thanks to the recent advances in sequencing technologies and the larger computational capabilities, but the interpretation of such genetic data at phenotypic level remains elusive.
Barradas-Bautista, Didier +3 more
core +2 more sources
Evolutionary Multi-Objective Design of SARS-CoV-2 Protease Inhibitor Candidates
, 2020 Computational drug design based on artificial intelligence is an emerging research area. At the time of writing this paper, the world suffers from an outbreak of the coronavirus SARS-CoV-2.
A Alhossary +24 more
core +1 more source