Results 51 to 60 of about 393,404 (281)

A novel hybrid ultrafast shape descriptor method for use in virtual screening [PDF]

, 2008
The authors thank the EPSRC and Unilever plc for funding.Background We have introduced a new Hybrid descriptor composed of the MACCS key descriptor encoding topological information and Ballester and Richards' Ultrafast Shape Recognition (USR) descriptor.
Nigsch, F, John BO Mitchell, Edward O Cannon, Cannon, Edward O, Cannon Edward O, Mitchell John BO, Nigsch Florian, Cannon, EO, Mitchell, John Blayney Owen, Florian Nigsch, Mitchell, John Blayney Owen; id_orcid   +10 more
core   +6 more sources

Measuring topological descriptors of complex networks under uncertainty

, 2021
Revealing the structural features of a complex system from the observed collective dynamics is a fundamental problem in network science. To compute the various topological descriptors commonly used to characterize the structure of a complex system (e.g.,
De Domenico M., Raimondo S., Sebastian Raimondo, Manlio De Domenico   +3 more
core   +1 more source

Synergistic perspectives—How single‐molecule biophysics complement biochemical understanding

FEBS Letters, EarlyView.
In this review, we discuss how ensemble biochemistry and single‐molecule approaches are complementary, outline commonly used single‐molecule techniques, and illustrate their relevance through two representative case studies: chromatin organization by SMC complexes and pathway choice during DNA double‐strand break repair.
Sara De Bragança, Eline L. Jansen, Jorine M. Eeftens   +2 more
wiley   +1 more source

Segmentation of Clinical Endoscopic Images Based on the Classification of Topological Vector Features

Моделирование и анализ информационных систем, 2013
In this work, we describe a prototype of an automatic segmentation system and annotation of endoscopy images. The used algorithm is based on the classification of vectors of the topological features of the original image.
O. A. Dunaeva, D. B. Malkova, M. L. Machin, H. Edelsbrunner   +3 more
doaj   +3 more sources

From junk to function — How weak selection in eukaryotes builds new parts and drives genomic complexity

FEBS Letters, EarlyView.
How do genomes gain new functional parts? In eukaryotes, which tend to evolve under weak selection, much of the genome is junk. Palazzo and Qiu borrow the logic of Markov chains to show how non‐functional DNA becomes functional through the appearance of intermediate states, which arise due to epistasis, buffering, and biochemical messiness, allowing ...
Alexander F. Palazzo, Yi Qiu
wiley   +1 more source

RNA‐related functions of BRCA2 in transcription, replication, and genome stability

FEBS Letters, EarlyView.
Beyond its role in homologous recombination, BRCA2 regulates R‐loop homeostasis, DNA–RNA hybrid resolution, RNA polymerase II dynamics, and transcriptional activation. Disruption of any of these functions can contribute to genome instability, inflammatory signaling, and tumorigenesis. BRCA2 is a central tumor suppressor protein best known for its roles
Lucia Alvaro‐Aranda, Sreerama Chaitanya Sridhara, Aura Carreira   +2 more
wiley   +1 more source

MODELING BOILING POINTS OF ALKANE DERIVATIVES

Studia Universitatis Babes-Bolyai Chemia, 2017
Relationship between the boiling points of a series of alkanes and some topological indices and geometrical descriptors is investigated using the multi linear regression MLR method.
Esmat MOHAMMADINASAB
doaj   +1 more source

A new topological descriptor for water network structure [PDF]

Journal of Cheminformatics, 2019
Bulk water molecular dynamics simulations based on a series of atomistic water potentials (TIP3P, TIP4P/Ew, SPC/E and OPC) are compared using new techniques from the field of topological data analysis. The topological invariants (the different degrees of homology) derived from each simulation frame are used to create a series of persistence diagrams ...
Lee Steinberg, John Russo 0002, Jeremy G. Frey   +2 more
openaire   +7 more sources

The Euler characteristic: A general topological descriptor for complex data

Computers & Chemical Engineering, 2021
Datasets are mathematical objects (e.g., point clouds, matrices, graphs, images, fields/functions) that have shape. This shape encodes important knowledge about the system under study. Topology is an area of mathematics that provides diverse tools to characterize the shape of data objects.
Alexander Smith 0005, Victor M. Zavala
openaire   +3 more sources

Artificial molecular machines and motors—Design and control of nanoscale motion

FEBS Letters, EarlyView.
Molecules are constantly moving because of thermal fluctuations, but random motion alone cannot be exploited to perform directional tasks. Artificial molecular machines use chemical, electrical, or light energy to bias this motion. Molecular shuttles, rotary motors, and supramolecular pumps illustrate how nanoscale movement can be controlled and ...
Leonardo Andreoni, Alberto Credi
wiley   +1 more source