(Q30399624)

21 June 2017

Deep learning for computational chemistry (English)

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protein structure prediction

21 June 2017

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quantum chemistry

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toxicology

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deep learning

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computational chemistry

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author name string

Abhinav Vishnu

series ordinal

3

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28272810%20AND%20SRC:MED&resulttype=core&format=json

31 May 2020

publication date

8 March 2017

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Journal of Computational Chemistry

21 June 2017

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28272810%20AND%20SRC:MED&resulttype=core&format=json

31 May 2020

volume

38

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28272810%20AND%20SRC:MED&resulttype=core&format=json

31 May 2020

issue

16

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28272810%20AND%20SRC:MED&resulttype=core&format=json

31 May 2020

page(s)

1291-1307

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28272810%20AND%20SRC:MED&resulttype=core&format=json

Mastering the game of Go with deep neural networks and tree search

31 May 2020

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Classifying 'drug-likeness' with kernel-based learning methods.

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Learning representations by back-propagating errors

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A fast learning algorithm for deep belief nets

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Representation learning: a review and new perspectives

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Deep learning in neural networks: an overview

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Deep Learning in Drug Discovery.

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Random forest: a classification and regression tool for compound classification and QSAR modeling

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Improved residue contact prediction using support vector machines and a large feature set.

21 January 2018

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Predicting residue-residue contacts using random forest models

21 January 2018

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Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

21 January 2018

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Machine-learning-assisted materials discovery using failed experiments

21 January 2018

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Prediction of fungicidal activities of rice blast disease based on least-squares support vector machines and project pursuit regression.

21 January 2018

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Framewise phoneme classification with bidirectional LSTM and other neural network architectures.

21 January 2018

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ImageNet Large Scale Visual Recognition Challenge

21 January 2018

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Searching for exotic particles in high-energy physics with deep learning.

21 January 2018

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Accelerating molecular modeling applications with graphics processors

21 January 2018

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Accelerating Density Functional Calculations with Graphics Processing Unit.

21 January 2018

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CHARMM: the biomolecular simulation program

21 January 2018

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The Amber biomolecular simulation programs

21 January 2018

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Scalable molecular dynamics with NAMD

21 January 2018

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GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

21 January 2018

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NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

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21 January 2018

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General atomic and molecular electronic structure system

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High-throughput sequencing for biology and medicine

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Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?

21 January 2018

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Robust QSAR models using Bayesian regularized neural networks.

21 January 2018

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Principles of QSAR models validation: internal and external

21 January 2018

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3D-QSAR in drug design--a review

21 January 2018

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Best Practices for QSAR Model Development, Validation, and Exploitation

21 January 2018

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Deep neural nets as a method for quantitative structure-activity relationships

21 January 2018

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Extended-connectivity fingerprints

21 January 2018

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PubChem's BioAssay Database

21 January 2018

1 reference

Maximum unbiased validation (MUV) data sets for virtual screening based on PubChem bioactivity data

21 January 2018

1 reference

Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking

21 January 2018

1 reference

Profiling of the Tox21 10K compound library for agonists and antagonists of the estrogen receptor alpha signaling pathway

21 January 2018

1 reference

Deep Learning for Drug-Induced Liver Injury

21 January 2018

1 reference

Mold(2), molecular descriptors from 2D structures for chemoinformatics and toxicoinformatics

21 January 2018

1 reference

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

21 January 2018

1 reference

Deep architectures and deep learning in chemoinformatics: the prediction of aqueous solubility for drug-like molecules

21 January 2018

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Modeling Epoxidation of Drug-like Molecules with a Deep Machine Learning Network.

21 January 2018

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XenoSite: accurately predicting CYP-mediated sites of metabolism with neural networks.

21 January 2018

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Improved Prediction of CYP-Mediated Metabolism with Chemical Fingerprints.

21 January 2018

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A simple model predicts UGT-mediated metabolism.

21 January 2018

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Site of reactivity models predict molecular reactivity of diverse chemicals with glutathione.

21 January 2018

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Modeling Reactivity to Biological Macromolecules with a Deep Multitask Network.

21 January 2018

1 reference

DeepTox: Toxicity Prediction using Deep Learning

21 January 2018

1 reference

Lessons learned in empirical scoring with smina from the CSAR 2011 benchmarking exercise

21 January 2018

1 reference

Applications of Deep Learning in Biomedicine

21 January 2018

1 reference

How fast-folding proteins fold

21 January 2018

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Theory of protein folding: the energy landscape perspective

21 January 2018

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Energy landscapes and solved protein-folding problems.

21 January 2018

1 reference

PROFcon: novel prediction of long-range contacts.

21 January 2018

1 reference

Contact prediction using mutual information and neural nets

21 January 2018

1 reference

Progress in predicting inter-residue contacts of proteins with neural networks and correlated mutations.

21 January 2018

1 reference

Using multi-data hidden Markov models trained on local neighborhoods of protein structure to predict residue-residue contacts

21 January 2018

1 reference

Physically realistic homology models built with ROSETTA can be more accurate than their templates

21 January 2018

1 reference

Development and large scale benchmark testing of the PROSPECTOR_3 threading algorithm

21 January 2018

1 reference

Statistical potential for assessment and prediction of protein structures

21 January 2018

1 reference

A decade of CASP: progress, bottlenecks and prognosis in protein structure prediction.

21 January 2018

1 reference

Progress and challenges in protein structure prediction

21 January 2018

1 reference

Protein structure prediction from sequence variation

21 January 2018

1 reference

Deep architectures for protein contact map prediction

21 January 2018

1 reference

The ASTRAL Compendium in 2004

21 January 2018

1 reference

Predicting protein residue-residue contacts using deep networks and boosting

21 January 2018

1 reference

Evaluation of residue-residue contact predictions in CASP9

21 January 2018

1 reference

Predicting backbone Cα angles and dihedrals from protein sequences by stacked sparse auto-encoder deep neural network.

21 January 2018

1 reference

SPINE X: improving protein secondary structure prediction by multistep learning coupled with prediction of solvent accessible surface area and backbone torsion angles

21 January 2018

1 reference

Improving prediction of secondary structure, local backbone angles, and solvent accessible surface area of proteins by iterative deep learning.

21 January 2018

1 reference

Predicting continuous local structure and the effect of its substitution for secondary structure in fragment-free protein structure prediction

21 January 2018

1 reference

PISCES: recent improvements to a PDB sequence culling server

21 January 2018

1 reference

Gapped BLAST and PSI-BLAST: a new generation of protein database search programs

21 January 2018

1 reference

Review: protein secondary structure prediction continues to rise.

21 January 2018

1 reference

Predicting the sequence specificities of DNA- and RNA-binding proteins by deep learning

21 January 2018

1 reference

A deep learning framework for modeling structural features of RNA-binding protein targets

21 January 2018

1 reference

Evaluation of methods for modeling transcription factor sequence specificity

21 January 2018

1 reference

Consistent blind protein structure generation from NMR chemical shift data

21 January 2018

1 reference

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

21 January 2018

1 reference

Machine learning of molecular electronic properties in chemical compound space

21 January 2018

1 reference

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

21 January 2018

1 reference

Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations

21 January 2018

1 reference

Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties

21 January 2018

1 reference

Quantitative structure-property relationship modeling of diverse materials properties.

21 January 2018

1 reference

Big-deep-smart data in imaging for guiding materials design.

21 January 2018

1 reference

Stalking the Materials Genome: A Data-Driven Approach to the Virtual Design of Nanostructured Polymers.

21 January 2018

1 reference

Artificial evolution of coumarin dyes for dye sensitized solar cells.

21 January 2018

1 reference

Quantitative Structure-Fluorescence Property Relationship Analysis of a Large BODIPY Library

21 January 2018

1 reference

Predicting physical properties of ionic liquids

21 January 2018

1 reference

Quantitative nanostructure-activity relationship modeling

21 January 2018

1 reference

CHARMM36 all-atom additive protein force field: validation based on comparison to NMR data

21 January 2018

1 reference

Are Protein Force Fields Getting Better? A Systematic Benchmark on 524 Diverse NMR Measurements

21 January 2018

1 reference

Accurate modeling of ionic surfactants at high concentration

21 January 2018

1 reference

A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides

21 January 2018

1 reference

Accurate and efficient target prediction using a potency-sensitive influence-relevance voter

21 January 2018

1 reference

Influence relevance voting: an accurate and interpretable virtual high throughput screening method

21 January 2018

1 reference

Identifying Biological Pathway Interrupting Toxins Using Multi-Tree Ensembles

21 January 2018

1 reference

Consensus Modeling for HTS Assays Using In silico Descriptors Calculates the Best Balanced Accuracy in Tox21 Challenge

21 January 2018

1 reference

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/JCC.24764

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28272810%20AND%20SRC:MED&resulttype=core&format=json

31 May 2020

1 reference

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference