QSAR without borders

EN Muratov, J Bajorath, RP Sheridan… - Chemical Society …, 2020 - pubs.rsc.org
Prediction of chemical bioactivity and physical properties has been one of the most
important applications of statistical and more recently, machine learning and artificial …

Learning the protein language: Evolution, structure, and function

T Bepler, B Berger - Cell systems, 2021 - cell.com
Language models have recently emerged as a powerful machine-learning approach for
distilling information from massive protein sequence databases. From readily available …

[HTML][HTML] Integrative structural biology in the era of accurate structure prediction

G Masrati, M Landau, N Ben-Tal, A Lupas… - Journal of molecular …, 2021 - Elsevier
Characterizing the three-dimensional structure of macromolecules is central to
understanding their function. Traditionally, structures of proteins and their complexes have …

Modeling aspects of the language of life through transfer-learning protein sequences

M Heinzinger, A Elnaggar, Y Wang, C Dallago… - BMC …, 2019 - Springer
Background Predicting protein function and structure from sequence is one important
challenge for computational biology. For 26 years, most state-of-the-art approaches …

SSpro/ACCpro 5: almost perfect prediction of protein secondary structure and relative solvent accessibility using profiles, machine learning and structural similarity

CN Magnan, P Baldi - Bioinformatics, 2014 - academic.oup.com
Motivation: Accurately predicting protein secondary structure and relative solvent
accessibility is important for the study of protein evolution, structure and function and as a …

Structure is three to ten times more conserved than sequence—a study of structural response in protein cores

K Illergård, DH Ardell, A Elofsson - Proteins: Structure, Function …, 2009 - Wiley Online Library
Protein structures change during evolution in response to mutations. Here, we analyze the
mapping between sequence and structure in a set of structurally aligned protein domains …

Quantitative modeling of transcription factor binding specificities using DNA shape

T Zhou, N Shen, L Yang, N Abe… - Proceedings of the …, 2015 - National Acad Sciences
DNA binding specificities of transcription factors (TFs) are a key component of gene
regulatory processes. Underlying mechanisms that explain the highly specific binding of TFs …

Topological network alignment uncovers biological function and phylogeny

O Kuchaiev, T Milenković… - Journal of the …, 2010 - royalsocietypublishing.org
Sequence comparison and alignment has had an enormous impact on our understanding of
evolution, biology and disease. Comparison and alignment of biological networks will …

[图书][B] Introduction to proteins: structure, function, and motion

A Kessel, N Ben-Tal - 2018 - taylorfrancis.com
Introduction to Proteins provides a comprehensive and state-of-the-art introduction to the
structure, function, and motion of proteins for students, faculty, and researchers at all levels …

Optimal network alignment with graphlet degree vectors

T Milenković, WL Ng, W Hayes, N Pržulj - Cancer informatics, 2010 - journals.sagepub.com
Important biological information is encoded in the topology of biological networks.
Comparative analyses of biological networks are proving to be valuable, as they can lead to …