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WIREs Comput Mol Sci
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Computer and Information Science

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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 15 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
T. Daniel Crawford, Benjamin P. Pritchard, Sam Ellis, Logan Ward, Levi N. Naden, Matthew Welborn, Lori A. Burns, Doaa Altarawy, Daniel G. A. Smith
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 23 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
Hongjian Li, Kam‐Heung Sze, Gang Lu, Pedro J. Ballester
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
Surviving the deluge of biosimulation data

Advanced Review
Adam Hospital, Federica Battistini, Robert Soliva, Josep Lluis Gelpí, Modesto Orozco
Published Online: Nov 21 2019
DOI:10.1002/wcms.1449

Abstract Full article on Wiley Online Library:   HTML | PDF
Machine learning and artificial neural network accelerated computational discoveries in materials science

Overview
Yang Hong, Bo Hou, Hengle Jiang, Jingchao Zhang
Published Online: Nov 20 2019
DOI:10.1002/wcms.1450

Abstract Full article on Wiley Online Library:   HTML | PDF
Classical molecular dynamics on graphics processing unit architectures

Overview
Ádám Jász, Ádám Rák, István Ladjánszki, György Cserey
Published Online: Sep 05 2019
DOI:10.1002/wcms.1444

Abstract Full article on Wiley Online Library:   HTML | PDF
Making machine learning a useful tool in the accelerated discovery of transition metal complexes

Opinion
Heather J. Kulik
Published Online: Aug 02 2019
DOI:10.1002/wcms.1439

Abstract Full article on Wiley Online Library:   HTML | PDF
From machine learning to deep learning: Advances in scoring functions for protein–ligand docking

Advanced Review
Chao Shen, Junjie Ding, Zhe Wang, Dongsheng Cao, Xiaoqin Ding, Tingjun Hou
Published Online: Jun 27 2019
DOI:10.1002/wcms.1429

Abstract Full article on Wiley Online Library:   HTML | PDF
Formatting biological big data for modern machine learning in drug discovery

Advanced Review
Miquel Duran‐Frigola, Adrià Fernández‐Torras, Martino Bertoni, Patrick Aloy
Published Online: Dec 27 2018
DOI:10.1002/wcms.1408

Abstract Full article on Wiley Online Library:   HTML | PDF
Advances and challenges in deep generative models for de novo molecule generation

Opinion
Dongyu Xue, Yukang Gong, Zhaoyi Yang, Guohui Chuai, Sheng Qu, Aizong Shen, Jing Yu, Qi Liu
Published Online: Oct 19 2018
DOI:10.1002/wcms.1395

Abstract Full article on Wiley Online Library:   HTML | PDF
Essentials of de novo protein design: Methods and applications

Advanced Review
Enrique Marcos, Daniel‐Adriano Silva
Published Online: Jul 17 2018
DOI:10.1002/wcms.1374

Abstract Full article on Wiley Online Library:   HTML | PDF
Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method

Advanced Review
Mario Motta, Shiwei Zhang
Published Online: May 25 2018
DOI:10.1002/wcms.1364

Abstract Full article on Wiley Online Library:   HTML | PDF
In silico toxicology: comprehensive benchmarking of multi‐label classification methods applied to chemical toxicity data

Advanced Review
Arwa B. Raies, Vladimir B. Bajic
Published Online: Dec 04 2017
DOI:10.1002/wcms.1352

Abstract Full article on Wiley Online Library:   HTML | PDF
Advanced models for water simulations

Advanced Review
Teresa Head‐Gordon, Lee‐Ping Wang, Omar Demerdash
Published Online: Nov 23 2017
DOI:10.1002/wcms.1355

Abstract Full article on Wiley Online Library:   HTML | PDF
Integrative approaches in HIV‐1 non‐nucleoside reverse transcriptase inhibitor design

Overview
Vasanthanathan Poongavanam, Vigneshwaran Namasivayam, Murugesan Vanangamudi, Hadi Al Shamaileh, Rakesh N Veedu, Jan Kihlberg, N Arul Murugan
Published Online: Aug 30 2017
DOI:10.1002/wcms.1328

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent advances in the prediction of non‐CYP450‐mediated drug metabolism

Advanced Review
Vaibhav A. Dixit, L. Arun Lal, Simran R. Agrawal
Published Online: Jun 02 2017
DOI:10.1002/wcms.1323

Abstract Full article on Wiley Online Library:   HTML | PDF
Rigidity theory for biomolecules: concepts, software, and applications

Advanced Review
Susanne M.A. Hermans, Christopher Pfleger, Christina Nutschel, Christian A. Hanke, Holger Gohlke
Published Online: Apr 27 2017
DOI:10.1002/wcms.1311

Abstract Full article on Wiley Online Library:   HTML | PDF
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