Computer and Information Science

Learning molecular potentials with neural networks

Advanced Review
Hatice Gokcan, Olexandr Isayev
Published Online: Jul 28 2021
DOI:10.1002/wcms.1564

Abstract Full article on Wiley Online Library: HTML | PDF

Encoding the atomic structure for machine learning in materials science

Advanced Review
Shunning Li, Yuanji Liu, Dong Chen, Yi Jiang, Zhiwei Nie, Feng Pan
Published Online: Jun 18 2021
DOI:10.1002/wcms.1558

Abstract Full article on Wiley Online Library: HTML | PDF

Understanding familial Alzheimer's disease: The fit‐stay‐trim mechanism of γ‐secretase

Focus Article
Rukmankesh Mehra, Kasper Planeta Kepp
Published Online: Jun 11 2021
DOI:10.1002/wcms.1556

Abstract Full article on Wiley Online Library: HTML | PDF

WebMO: Web‐based computational chemistry calculations in education and research

Software Focus
William F. Polik, J. R. Schmidt
Published Online: Jun 03 2021
DOI:10.1002/wcms.1554

Abstract Full article on Wiley Online Library: HTML | PDF

Artificial intelligence advances for de novo molecular structure modeling in cryo‐electron microscopy

Advanced Review
Dong Si, Andrew Nakamura, Runbang Tang, Haowen Guan, Jie Hou, Ammaar Firozi, Renzhi Cao, Kyle Hippe, Minglei Zhao
Published Online: May 15 2021
DOI:10.1002/wcms.1542

Abstract Full article on Wiley Online Library: HTML | PDF

Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions

Software Focus
Dirk R. Rehn, Zilvinas Rinkevicius, Michael F. Herbst, Xin Li, Maximilian Scheurer, Manuel Brand, Adrian L. Dempwolff, Iulia E. Brumboiu, Thomas Fransson, Andreas Dreuw, Patrick Norman
Published Online: Mar 17 2021
DOI:10.1002/wcms.1528

Abstract Full article on Wiley Online Library: HTML | PDF

Selectivity in organocatalysis—From qualitative to quantitative predictive models

Focus Article
Alistair J. Sterling, Stamatia Zavitsanou, Joseph Ford, Fernanda Duarte
Published Online: Feb 18 2021
DOI:10.1002/wcms.1518

Abstract Full article on Wiley Online Library: HTML | PDF

Toxicity prediction based on artificial intelligence: A multidisciplinary overview

Overview
Efrén Pérez Santín, Raquel Rodríguez Solana, Mariano González García, María Del Mar García Suárez, Gerardo David Blanco Díaz, María Dolores Cima Cabal, José Manuel Moreno Rojas, José Ignacio López Sánchez
Published Online: Feb 02 2021
DOI:10.1002/wcms.1516

Abstract Full article on Wiley Online Library: HTML | PDF

Current advances in ligand‐based target prediction

Advanced Review
Su‐Qing Yang, Qing Ye, Jun‐Jie Ding, Yin, Ai‐Ping Lu, Xiang Chen, Ting‐Jun Hou, Dong‐Sheng Cao
Published Online: Oct 14 2020
DOI:10.1002/wcms.1504

Abstract Full article on Wiley Online Library: HTML | PDF

The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data

Advanced Review
Daniel G. A. Smith, Doaa Altarawy, Lori A. Burns, Matthew Welborn, Levi N. Naden, Logan Ward, Sam Ellis, Benjamin P. Pritchard, T. Daniel Crawford
Published Online: Jul 31 2020
DOI:10.1002/wcms.1491

Abstract Full article on Wiley Online Library: HTML | PDF

DFTpy: An efficient and object‐oriented platform for orbital‐free DFT simulations

Advanced Review
Xuecheng Shao, Kaili Jiang, Wenhui Mi, Alessandro Genova, Michele Pavanello
Published Online: Jun 19 2020
DOI:10.1002/wcms.1482

Abstract Full article on Wiley Online Library: HTML | PDF

The prospects of quantum computing in computational molecular biology

Advanced Review
Carlos Outeiral, Martin Strahm, Jiye Shi, Garrett M. Morris, Simon C. Benjamin, Charlotte M. Deane
Published Online: May 22 2020
DOI:10.1002/wcms.1481

Abstract Full article on Wiley Online Library: HTML | PDF

Advances in the prediction of mouse liver microsomal studies: From machine learning to deep learning

Focus Article
Alex Renn, Bo‐Han Su, Hsin Liu, Joseph Sun, Yufeng J. Tseng
Published Online: Apr 30 2020
DOI:10.1002/wcms.1479

Abstract Full article on Wiley Online Library: HTML | PDF

Machine‐learning scoring functions for structure‐based virtual screening

Advanced Review
Hongjian Li, Kam‐Heung Sze, Gang Lu, Pedro J. Ballester
Published Online: Apr 22 2020
DOI:10.1002/wcms.1478

Abstract Full article on Wiley Online Library: HTML | PDF

In silico toxicology: From structure–activity relationships towards deep learning and adverse outcome pathways

Advanced Review
Jennifer Hemmerich, Gerhard F. Ecker
Published Online: Mar 31 2020
DOI:10.1002/wcms.1475

Abstract Full article on Wiley Online Library: HTML | PDF

Quantitative structure–activity relationship methods in the discovery and development of antibacterials

Focus Article
Beatriz Suay‐Garcia, Jose Ignacio Bueso‐Bordils, Antonio Falcó, María Teresa Pérez‐Gracia, Gerardo Antón‐Fos, Pedro Alemán‐López
Published Online: Mar 17 2020
DOI:10.1002/wcms.1472

Abstract Full article on Wiley Online Library: HTML | PDF

Next generation 3D pharmacophore modeling

Advanced Review
David Schaller, Dora Šribar, Theresa Noonan, Lihua Deng, Trung Ngoc Nguyen, Szymon Pach, David Machalz, Marcel Bermudez, Gerhard Wolber
Published Online: Feb 26 2020
DOI:10.1002/wcms.1468

Abstract Full article on Wiley Online Library: HTML | PDF

Machine‐learning scoring functions for structure‐based drug lead optimization

Advanced Review
Pedro J. Ballester, Gang Lu, Kam‐Heung Sze, Hongjian Li
Published Online: Feb 05 2020
DOI:10.1002/wcms.1465

Abstract Full article on Wiley Online Library: HTML | PDF

ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data

Software Focus
Mojtaba Haghighatlari, Gaurav Vishwakarma, Doaa Altarawy, Ramachandran Subramanian, Bhargava U. Kota, Aditya Sonpal, Srirangaraj Setlur, Johannes Hachmann
Published Online: Jan 30 2020
DOI:10.1002/wcms.1458

Abstract Full article on Wiley Online Library: HTML | PDF

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Topic

Article Type

Learning molecular potentials with neural networks

Encoding the atomic structure for machine learning in materials science

Understanding familial Alzheimer's disease: The fit‐stay‐trim mechanism of γ‐secretase

WebMO: Web‐based computational chemistry calculations in education and research

Artificial intelligence advances for de novo molecular structure modeling in cryo‐electron microscopy

Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions

Selectivity in organocatalysis—From qualitative to quantitative predictive models

Toxicity prediction based on artificial intelligence: A multidisciplinary overview

Current advances in ligand‐based target prediction

The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data

DFTpy: An efficient and object‐oriented platform for orbital‐free DFT simulations

The prospects of quantum computing in computational molecular biology

Advances in the prediction of mouse liver microsomal studies: From machine learning to deep learning

Machine‐learning scoring functions for structure‐based virtual screening

In silico toxicology: From structure–activity relationships towards deep learning and adverse outcome pathways

Quantitative structure–activity relationship methods in the discovery and development of antibacterials

Next generation 3D pharmacophore modeling

Machine‐learning scoring functions for structure‐based drug lead optimization

ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data

Surviving the deluge of biosimulation data

Machine learning and artificial neural network accelerated computational discoveries in materials science

Classical molecular dynamics on graphics processing unit architectures

Making machine learning a useful tool in the accelerated discovery of transition metal complexes

From machine learning to deep learning: Advances in scoring functions for protein–ligand docking

Formatting biological big data for modern machine learning in drug discovery

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