Citation Impact
Citing Papers
Comprehensive computational design of ordered peptide macrocycles
2017 StandoutScienceNobel
Origin of Antibiotics and Antibiotic Resistance, and Their Impacts on Drug Development: A Narrative Review
2023 Standout
Synthesis, Characterization and Near‐Infrared Photoluminescence of Monoporphyrinate Lanthanide Complexes Containing an Anionic Tripodal Ligand
2004
Computational approaches to chemical hazard assessment
2017
Prediction of N-Methyl-D-Aspartate Receptor GluN1-Ligand Binding Affinity by a Novel SVM-Pose/SVM-Score Combinatorial Ensemble Docking Scheme
2017
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
A review of uncertainty quantification in deep learning: Techniques, applications and challenges
2021 Standout
Accelerating antibiotic discovery through artificial intelligence
2021
The advantages of the Matthews correlation coefficient (MCC) over F1 score and accuracy in binary classification evaluation
2020 Standout
Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretability
2016
Schiff bases: A short review of their antimicrobial activities
2010 Standout
Applying Adverse Outcome Pathways (AOPs) to support Integrated Approaches to Testing and Assessment (IATA)
2014 Standout
A comparative study of family-specific protein–ligand complex affinity prediction based on random forest approach
2014
Universal fragment descriptors for predicting properties of inorganic crystals
2017
Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds
2015
Taking advantage of luminescent lanthanide ions
2005 Standout
Best Practices for QSAR Model Development, Validation, and Exploitation
2010
Guidance for the identification of endocrine disruptors in the context of Regulations (EU) No 528/2012 and (EC) No 1107/2009
2018 Standout
Machine learning for molecular and materials science
2018 StandoutNature
Role of computer-aided drug design in modern drug discovery
2015
Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties
2018 Standout
A structure-based computational workflow to predict liability and binding modes of small molecules to hERG
2020 StandoutNobel
Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites
2021 StandoutNobel
Lanthanide luminescence for functional materials and bio-sciences
2009 Standout
Artificial intelligence in drug development: present status and future prospects
2018 Standout
QSAR modeling of toxicity of diverse organic chemicals to Daphnia magna using 2D and 3D descriptors
2009
Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization
2015
InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance
2010
Applications of machine learning in drug discovery and development
2019 Standout
Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry
2020
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
vNN Web Server for ADMET Predictions
2017
Development of quantitative structure activity relationship (QSAR) model for disinfection byproduct (DBP) research: A review of methods and resources
2015
Simplified Molecular Input‐Line Entry System and International Chemical Identifier in the QSAR Analysis of Styrylquinoline Derivatives as HIV‐1 Integrase Inhibitors
2011
QSAR Applications During Last Decade on Inhibitors of Acetylcholinesterase in Alzheimer’s Disease
2012
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Further exploring r metrics for validation of QSPR models
2011 Standout
Outside the Safe Operating Space of the Planetary Boundary for Novel Entities
2022 Standout
Quantitative chirality of helicenes
2000
Assimilation of remote sensing into crop growth models: Current status and perspectives
2019 Standout
Artificial intelligence in drug discovery and development
2020 Standout
MoleculeNet: a benchmark for molecular machine learning
2017 Standout
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
2015 Standout
Solving the Nonalignment of Methods and Approaches Used in Microplastic Research to Consistently Characterize Risk
2020
Practical Aspects of Computational Chemistry
2009
Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
2018
Uncertainty in the spatial prediction of soil texture
2011
Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019
2020 Standout
Mechanism of the Transformation of a Stiff Polymer Lyotropic Nematic Liquid Crystal to the Cholesteric State by Dopant-Mediated Chiral Information Transfer
1998 StandoutNobel
Interpolation of greenhouse environment data using multilayer perceptron
2019
Photosensitive chiral dopants with high twisting power
1994
Amplification of chirality in liquid crystals
2006 StandoutNobel
Scopy: an integrated negative design python library for desirable HTS/VS database design
2020
Toward a Global Understanding of Chemical Pollution: A First Comprehensive Analysis of National and Regional Chemical Inventories
2020 Standout
Chiroptical Molecular Switches
2000 StandoutNobel
Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints
2014
Computational Modeling of β-Secretase 1 (BACE-1) Inhibitors Using Ligand Based Approaches
2016
Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning
2019
Deep Learning on Graphs: A Survey
2020 Standout
Binding multidentate ligands to Ni2+: kinetic identification of preferential binding sites
2013 StandoutNobel
Water electrolysis: from textbook knowledge to the latest scientific strategies and industrial developments
2022 Standout
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds
2021 StandoutNobel
An intelligent healthcare monitoring framework using wearable sensors and social networking data
2020 Standout
4f-Luminescence of ytterbium ions in the complexes with asymmetric porphyrins
2007
Reversible photochemical control of cholesteric liquid crystals with a diamine-based diarylethene chiroptical switch
2011 StandoutNobel
ProTox-II: a webserver for the prediction of toxicity of chemicals
2018 Standout
Per- and Polyfluoroalkyl Substance Toxicity and Human Health Review: Current State of Knowledge and Strategies for Informing Future Research
2020 Standout
Molecular Docking: Shifting Paradigms in Drug Discovery
2019 Standout
Recent advances and applications of machine learning in solid-state materials science
2019 Standout
Helicenes: Synthesis and Applications
2011 Standout
Ytterbium-porphyrins as a new class of the luminescent labels
2007
Machine Learning in Computer-Aided Synthesis Planning
2018
Deep Eutectic Solvents: A Review of Fundamentals and Applications
2020 Standout
Predictive and mechanistic multivariate linear regression models for reaction development
2018
Digital Reticular Chemistry
2020 StandoutNobel
Search for Catalysts by Inverse Design: Artificial Intelligence, Mountain Climbers, and Alchemists
2019
Probing the Environmental Toxicity of Deep Eutectic Solvents and Their Components: An In Silico Modeling Approach
2019
Statistical models are able to predict ionic liquid viscosity across a wide range of chemical functionalities and experimental conditions
2018
Racemic Single-Walled Carbon Nanotubes Exhibit Circular Dichroism When Wrapped with DNA
2006 StandoutNobel
Atomistic calculations and materials informatics: A review
2016
Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction
2017
Helical twisting power of chiral mono- and bis-aminoanthraquinones. Intramolecular and intermolecular chirality transfer in liquid-crystal phases
1995
Classification and Virtual Screening of Androgen Receptor Antagonists
2010
Advances in Synthetic Applications of Hypervalent Iodine Compounds
2016 Standout
A perspective on multi‐target drug discovery and design for complex diseases
2018
Precision and recall oncology: combining multiple gene mutations for improved identification of drug-sensitive tumours
2017
Tetradentate asymmetric Schiff bases and their Ni(II) and Fe(III) complexes
2008
Using Machine Learning to Classify Bioactivity for 3486 Per- and Polyfluoroalkyl Substances (PFASs) from the OECD List
2019
ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties
2021 Standout
Predicting Hepatotoxicity Using ToxCastin VitroBioactivity and Chemical Structure
2015
Conformational Effects on the Passive Membrane Permeability of Synthetic Macrocycles
2022
Machine Learning Methods for Property Prediction in Chemoinformatics:Quo Vadis?
2012
Dealing with frequent hitters in drug discovery: a multidisciplinary view on the issue of filtering compounds on biological screenings
2019
Evaluation of biological activities of some Schiff bases and metal complexes
2006
Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research
2010
Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development
2016
DeepTox: Toxicity Prediction using Deep Learning
2016
Infrared 4f-Luminescence of Lanthanides in the Complexes with Macrocyclic Ligands
2001
‘On-water’ synthesis of chromeno-isoxazoles mediated by [hydroxy(tosyloxy)iodo]benzene (HTIB)
2010
Recent advances in artificial intelligence and machine learning for nonlinear relationship analysis and process control in drinking water treatment: A review
2020 Standout
In silico toxicology: computational methods for the prediction of chemical toxicity
2016
Natural Products for Drug Discovery in the 21st Century: Innovations for Novel Drug Discovery
2018
Machine learning methods in chemoinformatics
2014
hERG liability classification models using machine learning techniques
2019
Optical circular dichroism of single-wall carbon nanotubes
2006
Big Data and Artificial Intelligence Modeling for Drug Discovery
2019
Works of V. Е. Kuz’min being referenced
Existing and Developing Approaches for QSAR Analysis of Mixtures
2012
Universal Approach for Structural Interpretation of QSAR/QSPR Models
2013
Interpretation of QSAR Models Based on Random Forest Methods
2011
Investigation of anticancer activity of macrocyclic Schiff bases by means of 4D-QSAR based on simplex representation of molecular structure
2005
QSAR analysis of the toxicity of nitroaromatics inTetrahymena pyriformis: structural factors and possible modes of action
2011
QSPR Approach to Predict Nonadditive Properties of Mixtures. Application to Bubble Point Temperatures of Binary Mixtures of Liquids
2012
Per Aspera Ad Astra : Application of Simplex Qsar Approach in Antiviral Research
2010
Hierarchic system of QSAR models (1D–4D) on the base of simplex representation of molecular structure
2005
Application of Random Forest Approach to QSAR Prediction of Aquatic Toxicity
2009
The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study
2008
Quantitative aspects of chirality. I. Method of dissymmetry function
1992
Quantitative aspects of chirality. III. Description of the influence of the structure of chiral compounds on their twisting power in the nematic mesophase by means of the dissymmetry function
1992
Spectral-luminescent effects in heterometallic complexes of crown-porphyrins
2001
Hierarchical QSAR technology based on the Simplex representation of molecular structure
2008
Quantitative Structure−Activity Relationship Studies of [(Biphenyloxy)propyl]isoxazole Derivatives. Inhibitors of Human Rhinovirus 2 Replication
2007
From basic physics to mechanisms of toxicity: the “liquid drop” approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles
2014
Alarms about structural alerts
2016
QSAR Modeling: Where Have You Been? Where Are You Going To?
2013
Quantitative aspects of chirality. II. Analysis of dissymmetry function behaviour with different changes in the structure of the model systems
1992
Consensus QSAR Modeling of Phosphor‐Containing Chiral AChE Inhibitors
2009
QSAR analysis of poliovirus inhibition by dual combinations of antivirals
2013
An Optimisation of Asymmetry Evaluation of Molecules within the Folding-Unfolding Method
1999
The effect of nitroaromatics’ composition on their toxicity in vivo: Novel, efficient non-additive 1D QSAR analysis
2008