David A. Winkler

Overview

Best Publications

• QSAR without borders

  Eugene N. Muratov;Eugene N. Muratov;Jürgen Bajorath;Robert P. Sheridan;Igor V. Tetko

  804
  Citations

• Beware of R2: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models

  David L J Alexander;Alexander Tropsha;David Alan Winkler

  772
  Citations

• Bayesian regularization of neural networks.

  Frank Burden;David Winkler

  763
  Citations

• Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties

  Tu Le;V. Chandana Epa;Frank R. Burden;David A. Winkler

  601
  Citations

• Robust QSAR models using Bayesian regularized neural networks.

  Frank R. Burden;David A. Winkler

  290
  Citations

• Opening the black box of neural networks: methods for interpreting neural network models in clinical applications

  Zhongheng Zhang;Marcus W Beck;David A Winkler;Bin Huang

  281
  Citations

• A renaissance of neural networks in drug discovery

  Igor I Baskin;David Winkler;Igor V Tetko

  269
  Citations

• Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage

  Aaron William Thornton;Cory M. Simon;Jihan Kim;Ohmin Kwon

  258
  Citations

• Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations.

  Sachini P. Kadaoluwa Pathirannahalage;Sachini P. Kadaoluwa Pathirannahalage;Nastaran Meftahi;Aaron Elbourne;Alessia C. G. Weiss

  257
  Citations

• Modeling biological activities of nanoparticles.

  Chandana Epa;Frank Robert Burden;Carlos Tassa;Ralph Weissleder

  224
  Citations

• Discovery and Optimization of Materials Using Evolutionary Approaches.

  Tu Le;David Alan Winkler

  219
  Citations

• Computational Modeling and Simulation of CO2 Capture by Aqueous Amines

  Xin Yang;Xin Yang;Robert J. Rees;William Conway;Graeme Puxty

  216
  Citations

• Applying quantitative structure–activity relationship approaches to nanotoxicology: Current status and future potential

  David A. Winkler;Enrico Mombelli;Antonio Pietroiusti;Lang Tran

  211
  Citations

• The role of quantitative structure - activity relationships (QSAR) in biomolecular discovery

  David A. Winkler

  209
  Citations

• A critical overview of computational approaches employed for COVID-19 drug discovery.

  Eugene N Muratov;Rommie Amaro;Carolina H Andrade;Nathan Brown

  192
  Citations

• Understanding the Roles of the "Two QSARs".

  Toshio Fujita;David Alan Winkler

  186
  Citations

• Towards chromate-free corrosion inhibitors: structure–property models for organic alternatives

  David Alan Winkler;Michael Breedon;Anthony E Hughes;Frank Robert Burden

  184
  Citations

• Use of automatic relevance determination in QSAR studies using Bayesian neural networks.

  Frank R. Burden;Martyn G. Ford;David C. Whitley;David A. Winkler

  179
  Citations

• Materials for stem cell factories of the future

  Adam Celiz;James G W Smith;Robert Samuel M Langer;Daniel G Anderson

  177
  Citations

• Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)

  Yvonne C. Martin;Ruben Abagyan;György G. Ferenczy;Val J. Gillet

  155
  Citations

• Comparison of linear and nonlinear classification algorithms for the prediction of drug and chemical metabolism by human UDP-glucuronosyltransferase isoforms.

  Michael J. Sorich;John O. Miners;Ross A. McKinnon;David A. Winkler

  137
  Citations

• Classification of emergence and its relation to self-organization

  Julianne. D. Halley;David A. Winkler

  137
  Citations