Citation Impact
Citing Papers
Loss of conformational entropy in protein folding calculated using realistic ensembles and its implications for NMR-based calculations
2014 StandoutNobel
Stability of person-specific blood-based infrared molecular fingerprints opens up prospects for health monitoring
2021 StandoutNobel
A comparison of random forest and its Gini importance with standard chemometric methods for the feature selection and classification of spectral data
2009
Applying Adverse Outcome Pathways (AOPs) to support Integrated Approaches to Testing and Assessment (IATA)
2014 Standout
Applications of maintenance optimization models: a review and analysis
1996 Standout
Absolute binding free energy calculations: On the accuracy of computational scoring of protein–ligand interactions
2010 StandoutNobel
Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues
2010 StandoutNobel
Chemical reactivity indices and mechanism‐based read‐across for non‐animal based assessment of skin sensitisation potential
2007
Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds
2015
Multivariate feature selection and hierarchical classification for infrared spectroscopy: serum-based detection of bovine spongiform encephalopathy
2007
The burden of non-communicable diseases in South Africa
2009 Standout
Associative Versus Dissociative Mechanisms of Phosphate Monoester Hydrolysis: On the Interpretation of Activation Entropies
2008 StandoutNobel
An exciting but challenging road ahead for computational enzyme design
2010 StandoutNobel
Programmatic pathways to child survival: results of a multi-country evaluation of Integrated Management of Childhood Illness
2005
Will molecular dynamics simulations of proteins ever reach equilibrium?
2012
Efficient calculation of configurational entropy from molecular simulations by combining the mutual‐information expansion and nearest‐neighbor methods
2008
Laminated nanotapes fabricated from conformation specific self-assembly of N-annulated perylene derivatives
2013
Recent developments in methodologies for calculating the entropy and free energy of biological systems by computer simulation
2007
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
2015 Standout
A comprehensive examination of the contributions to the binding entropy of protein–ligand complexes
2010 StandoutNobel
Applications of machine learning in drug discovery and development
2019 Standout
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?
2009 StandoutNobel
Estimating Absolute Configurational Entropies of Macromolecules: The Minimally Coupled Subspace Approach
2010
Overview on Bayesian networks applications for dependability, risk analysis and maintenance areas
2010 Standout
MoleculeNet: a benchmark for molecular machine learning
2017 Standout
Extended optimal replacement model for deteriorating systems
1999
Develop and Test a Solvent Accessible Surface Area-Based Model in Conformational Entropy Calculations
2012
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
2015 Standout
Computer Simulation of Liquids
2017 Standout
AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
2021 Standout
Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
2018
Bayesian network based software reliability prediction with an operational profile
2004
Maximum likelihood estimation using composite likelihoods for closed exponential families
2009
lavaan: AnRPackage for Structural Equation Modeling
2012 Standout
Stochastic Dominance and Expected Utility: Survey and Analysis
1992
A Periodic Replacement Model Based on Cumulative Repair-Cost Limit for a System Subjected to Shocks
2010
Extended block replacement policy with shock models and used items
2002
An extended optimal replacement model of systems subject to shocks
2005
A Computer-Driven Approach to Discover Natural Product Leads for Methicillin-Resistant Staphylococcus aureus Infection Therapy
2018
Stochastic modelling and analysis of degradation for highly reliable products
2014 Standout
Correlation as a Determinant of Configurational Entropy in Supramolecular and Protein Systems
2014
PubChem 2023 update
2022 Standout
Two new replacement policies
1993
Machinery health prognostics: A systematic review from data acquisition to RUL prediction
2017 Standout
Contemporary maintenance management: process, framework and supporting pillars
2005 Standout
PLUMED 2: New feathers for an old bird
2013 Standout
A survey of preventive maintenance models for stochastically deteriorating single-unit systems
1989 Standout
Some comments on risk
2002 StandoutNobel
Economic discrete replacement policy subject to increasing failure rate shock model
2005
An overview of time-based and condition-based maintenance in industrial application
2012 Standout
A survey of maintenance models for multi-unit systems
1991 Standout
Remaining Useful Life Estimation Based on a Nonlinear Diffusion Degradation Process
2012
Efficient Calculation of Molecular Configurational Entropies Using an Information Theoretic Approximation
2012
Grid inhomogeneous solvation theory: Hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril
2012
Testing Inequality Constrained Hypotheses in SEM Models
2010
Toward Accurate Microscopic Calculation of Solvation Entropies: Extending the Restraint Release Approach to Studies of Solvation Effects
2009 StandoutNobel
2D Entropy of Discrete Molecular Ensembles
2005
Machine Learning Methods for Property Prediction in Chemoinformatics:Quo Vadis?
2012
Evaluating the Accuracy of the Quasiharmonic Approximation
2005
A self-learning algorithm for biased molecular dynamics
2010
Imperfect maintenance
1996 Standout
Degradation-Based Burn-In Planning Under Competing Risks
2012
Heterocyclic Nanographenes and Other Polycyclic Heteroaromatic Compounds: Synthetic Routes, Properties, and Applications
2016 Standout
Evaluation of Configurational Entropy Methods from Peptide Folding−Unfolding Simulation
2007
On the Interpretation of the Observed Linear Free Energy Relationship in Phosphate Hydrolysis: A Thorough Computational Study of Phosphate Diester Hydrolysis in Solution
2008 StandoutNobel
Entropy Localization in Proteins
2010
g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations
2014 Standout
Machine learning methods in chemoinformatics
2014
An Explicit Link between Gaussian Fields and Gaussian Markov Random Fields: The Stochastic Partial Differential Equation Approach
2011 Standout
A survey of maintenance policies of deteriorating systems
2002 Standout
Works of Harshinder Singh being referenced
Testing for Second-Order Stochastic Dominance of Two Distributions
1994
Statistical thermodynamics of internal rotation in a hindering potential of mean force obtained from computer simulations
2003
Nearest‐neighbor nonparametric method for estimating the configurational entropy of complex molecules
2006
Estimation of the absolute internal‐rotation entropy of molecules with two torsional degrees of freedom from stochastic simulations
2005
Min and max scorings for two sample partially ordered categorical data
2002
Optimum Replacement of a System Subject to Shocks: A Mathematical Lemma
1986
Application of the Random Forest Method in Studies of Local Lymph Node Assay Based Skin Sensitization Data
2005
Nearest Neighbor Estimates of Entropy
2003
DETERMINING THE OPTIMAL RELEASE TIME FOR SOFTWARE IN THE GEOMETRIC POISSON RELIABILITY MODEL
2002
Testing for second order stochastic dominance
1985
Nearest Neighbor Estimates of Entropy for Multivariate Circular Distributions
2010
A Criterion for Burn-in that Balances Mean Residual Life and Residual Variance
2002
A multivariate von mises distribution with applications to bioinformatics
2008
Statistical thermodynamics of hindered rotation from computer simulations
2001
Structure−Activity Models for Contact Sensitization
2005