Deep learning for computational chemistry

GB Goh, NO Hodas, A Vishnu - Journal of computational …, 2017 - Wiley Online Library
The rise and fall of artificial neural networks is well documented in the scientific literature of
both computer science and computational chemistry. Yet almost two decades later, we are …

[HTML][HTML] Deep learning methods in protein structure prediction

M Torrisi, G Pollastri, Q Le - Computational and structural biotechnology …, 2020 - Elsevier
Abstract Protein Structure Prediction is a central topic in Structural Bioinformatics. Since
the'60s statistical methods, followed by increasingly complex Machine Learning and recently …

Protein structure prediction with in-cell photo-crosslinking mass spectrometry and deep learning

K Stahl, A Graziadei, T Dau, O Brock… - Nature …, 2023 - nature.com
While AlphaFold2 can predict accurate protein structures from the primary sequence,
challenges remain for proteins that undergo conformational changes or for which few …

Toward the solution of the protein structure prediction problem

R Pearce, Y Zhang - Journal of Biological Chemistry, 2021 - jbc.org
Since Anfinsen demonstrated that the information encoded in a protein's amino acid
sequence determines its structure in 1973, solving the protein structure prediction problem …

Assessing the utility of coevolution-based residue–residue contact predictions in a sequence-and structure-rich era

H Kamisetty, S Ovchinnikov, D Baker - Proceedings of the National …, 2013 - pnas.org
Recently developed methods have shown considerable promise in predicting residue–
residue contacts in protein 3D structures using evolutionary covariance information …

MetaPSICOV: combining coevolution methods for accurate prediction of contacts and long range hydrogen bonding in proteins

DT Jones, T Singh, T Kosciolek, S Tetchner - Bioinformatics, 2015 - academic.oup.com
Motivation: Recent developments of statistical techniques to infer direct evolutionary
couplings between residue pairs have rendered covariation-based contact prediction a …

Assessment of contact predictions in CASP12: co‐evolution and deep learning coming of age

J Schaarschmidt, B Monastyrskyy… - Proteins: Structure …, 2018 - Wiley Online Library
Following up on the encouraging results of residue‐residue contact prediction in the
CASP11 experiment, we present the analysis of predictions submitted for CASP12. The …

Accurate prediction of protein contact maps by coupling residual two-dimensional bidirectional long short-term memory with convolutional neural networks

J Hanson, K Paliwal, T Litfin, Y Yang, Y Zhou - Bioinformatics, 2018 - academic.oup.com
Motivation Accurate prediction of a protein contact map depends greatly on capturing as
much contextual information as possible from surrounding residues for a target residue pair …

High precision in protein contact prediction using fully convolutional neural networks and minimal sequence features

DT Jones, SM Kandathil - Bioinformatics, 2018 - academic.oup.com
Motivation In addition to substitution frequency data from protein sequence alignments,
many state-of-the-art methods for contact prediction rely on additional sources of …

Deep architectures for protein contact map prediction

P Di Lena, K Nagata, P Baldi - Bioinformatics, 2012 - academic.oup.com
Motivation: Residue–residue contact prediction is important for protein structure prediction
and other applications. However, the accuracy of current contact predictors often barely …