Edge Distance‐based Topological Indices of Strength‐weighted Graphs and their Application to Coronoid Systems, Carbon Nanocones and SiO2 Nanostructures
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900039
On the Misleading Use of QF32 \n for QSAR Model Comparison
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800029
Data Curation can Improve the Prediction Accuracy of Metabolic Intrinsic Clearance
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800086
Property Prediction of Organic Donor Molecules for Photovoltaic Applications Using Extremely Randomized Trees
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900038
3D Modeling of Tumor Necrosis Factor Receptor and Tumor Necrosis Factor‐bound Receptor Systems
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800011
Identification of New Potent Acetylcholinesterase Inhibitors Using Virtual Screening and in vitro Approaches
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800118
A Combination of Pharmacophore and Docking‐based Virtual Screening to Discover new Tyrosinase Inhibitors
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900054
Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800115
Design of Potent Panobinostat Histone Deacetylase Inhibitor Derivatives: Molecular Considerations for Enhanced Isozyme Selectivity between HDAC2 and HDAC8
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800080
Optimal Piecewise Linear Regression Algorithm for QSAR Modelling
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800028
Acute Rat and Mouse Oral Toxicity Determination of Anticholinesterase Inhibitor Carbamate Pesticides: A QSTR Approach
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800151
Predictive Computational Tools for Assessment of Ecotoxicological Activity of Organic Micropollutants in Various Water Sources in Brazil
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800156
Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800104
Combined Ligand and Fragment‐based Drug Design of Selective Histone Deacetylase – 6 Inhibitors
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800083
Medicinal Chemistry Aware Database GDBMedChem
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900031
Inverse‐QSPR for de novo Design: A Review
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900087
HToPred: A Tool for Human Topoisomerase II Inhibitor Prediction
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800046
Getting to Know the Neighbours with GTM: The Case of Antiviral Compounds
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800166
Modeling the Solubility of C70 Fullerenes in Diverse Solvents: Role of Quantum‐mechanical Descriptors
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800112
Probing Binding Landscapes and Molecular Recognition Mechanisms of Atypical Antipsychotic Drugs towards the Selective Targeting of D2 Dopamine Receptor
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900044
Quinoxalinones Based Aldose Reductase Inhibitors: 2D and 3D‐QSAR Analysis
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800149
Finding Needles in a Haystack: Determining Key Molecular Descriptors Associated with the Blood‐brain Barrier Entry of Chemical Compounds Using Machine Learning
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800164
Filling Data Gaps by Read‐across: A Mini Review on its Application, Developments and Challenges
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800121
Predicting Cytotoxicity and Enzymatic Activity of Diverse Chemicals Using Goldfish Scale Tissue and Topminnow Hepatoma Cell Line‐based Data
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800127
Investigation of Factors Affecting the Performance of in silico Volume Distribution QSAR Models for Human, Rat, Mouse, Dog & Monkey
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900059
Assessments of Algal Toxicity and PBT Behaviour of Pesticides with No Eco‐toxicological Data: Predictive Ability of QSA/(T)R Models
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800137
Application of an Iterative Fragment Selection (IFS) Method to Estimate Entropies of Fusion and Melting Points of Organic Chemicals
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800160
Data Visualization, Regression, Applicability Domains and Inverse Analysis Based on Generative Topographic Mapping
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800088
Comprehensive Exploration of Target‐specific Ligands Using a Graph Convolution Neural Network
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900095
Molecular Modelling of Potential Candidates for the Treatment of Depression
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900024
An Approach to Identify New Insecticides Against Myzus Persicae. In silico Study Based on Linear and Non‐linear Regression Techniques
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800119
Structure‐based Discovery of Novel CK2α‐Binding Cyclic Peptides with Anti‐cancer Activity
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800089
Information Loss in Network Pharmacology
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900032
Identification of Potential Inhibitors of Cathepsin‐B using Shape & Pharmacophore‐based Virtual Screening, Molecular Docking and Explicit Water Thermodynamics
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900023
QSPRs for Molecular Diffusion Coefficients in Polymeric Passive Samplers: A Comparison of Simple Molecular and Quantum‐mechanical Sigma‐moment Descriptors
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800110
MUBD‐DecoyMaker 2.0: A Python GUI Application to Generate Maximal Unbiased Benchmarking Data Sets for Virtual Drug Screening
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900151
Benserazide Perturbs Kif15‐kinesin Binding Protein Interaction with Prolonged Metaphase and Defects in Chromosomal Congression: A Study Based on in silico Modeling and Cell Culture
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900035
Interpretation of QSAR Models: Mining Structural Patterns Taking into Account Molecular Context
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800084
Novel Electrotopological Atomic Descriptors for the Prediction of Xenobiotic Cytochrome P450 Reactions
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900010
Tropical and Subtropical Parasitic Diseases: Targets for a New Approach to Virtual Screening
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900052
Value of p‐Value
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800152
An in silico Approach for Integrating Phenotypic and Target‐based Approaches in Drug Discovery
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900096
Computational Analysis of Non‐covalent Interactions in Phycocyanin Subunit Interfaces
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800145
Identification of the Apoptosis and Autophagy Bi‐functional Proteins
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900008
QSAR Analysis of a Series of Hydantoin‐based Androgen Receptor Modulators and Corresponding Binding Affinities
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800147
Integration of Cancer Genomics Data for Tree‐based Dimensionality Reduction and Cancer Outcome Prediction
来源期刊:Molecular InformaticsDOI:10.1002/minf.201900028
Ambit‐GCM: An Open‐source Software Tool for Group Contribution Modelling
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800138
RadAA: A Command‐line Tool for Identification of Radical Amino Acid Changes in Multiple Sequence Alignments
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800057
Celebrating 40 Years of Career
来源期刊:Molecular InformaticsDOI:10.1002/minf.201980831
The Acid Strength of the Lewis‐Brønsted Superacids – A QSPR Study
来源期刊:Molecular InformaticsDOI:10.1002/minf.201800113