Molecular Informatics

Article	Citations
Highly Accurate Filters to Flag Frequent Hitters in AlphaScreen Assays by Suggesting their Mechanism	62
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Cover Picture: (Mol. Inf. 6/2021)	28
Active learning approaches in molecule pKi prediction	26
Navigating a 1E+60 Chemical Space of Peptide/Peptoid Oligomers	26
MGRNN: Structure Generation of Molecules Based on Graph Recurrent Neural Networks	26
The Relevance of Goodness‐of‐fit, Robustness and Prediction Validation Categories of OECD‐QSAR Principles with Respect to Sample Size and Model Type	21
Cover Picture: (Mol. Inf. 1/2022)	20
Chemical Reactivity Prediction: Current Methods and Different Application Areas	19
Cover Picture: (Mol. Inf. 2/2022)	19
Extensive Molecular Dynamics Simulations Disclosed the Stability of mPGES‐1 Enzyme and the Structural Role of Glutathione (GSH) Cofactor	17
Gas‐to‐ionic liquid partition: QSPR modeling and mechanistic interpretation	16
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Structural Fractal Analysis of the Active Site of Acetylcholinesterase in Complexes with Huperzine A, Galantamine, and Donepezil	14
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Cover Picture: (Mol. Inf. 4/2022)	13
Cover Picture: (Mol. Inf. 9/2022)	13
RENATE: A Pseudo‐retrosynthetic Tool for Synthetically Accessible de novo Design	13
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Development and Evaluation of Peptidomimetic Compounds against SARS‐CoV‐2 Spike Protein: An in silico and in vitro Study	11
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An Integrative in silico Drug Repurposing Approach for Identification of Potential Inhibitors of SARS‐CoV‐2 Main Protease	11
An in silico investigation of Kv2.1 potassium channel: Model building and inhibitors binding sites analysis**	10
GUIDEMOL: A Python graphical user interface for molecular descriptors based on RDKit	10
Distinct binding hotspots for natural and synthetic agonists of FFA4 from in silico approaches**	9

Cover Picture: (Mol. Inf. 8/2022)	9
Development of a Novel Pharmacophore Model Guided by the Ensemble of Waters and Small Molecule Fragments Bound to SARS‐CoV‐2 Main Protease	9
Cover Picture: (Mol. Inf. 1/2023)	9
A Dataset of Computational Reaction Barriers for the Claisen Rearrangement: Chemical and Numerical Analysis	9
Cover Picture: (Mol. Inf. 10/2024)	9
A new set of KNIME nodes implementing the QPhAR algorithm	9
Block‐wise Exploration of Molecular Descriptors with Multi‐block Orthogonal Component Analysis (MOCA)	8
Cover Picture: (Mol. Inf. 3/2021)	8
Fragment‐based deep molecular generation using hierarchical chemical graph representation and multi‐resolution graph variational autoencoder	8
Prediction of adverse drug reactions due to genetic predisposition using deep neural networks	7
LCP: Simple Representation of Docking Poses for Machine Learning: A Case Study on Xanthine Oxidase Inhibitors	7
Application of machine learning‐based read‐across structure‐property relationship (RASPR) as a new tool for predictive modelling: Prediction of power conversion efficiency (PCE) for selected classes o	7
The freedom space – a new set of commercially available molecules for hit discovery	7
Application of Molecular Docking, Homology Modeling, and Chemometric Approaches to Neonicotinoid Toxicity against Aphis craccivora	7
Atom‐to‐atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies	7
Computer‐aided design of muscarinic acetylcholine receptor M3 inhibitors: Promising compounds among trifluoromethyl containing hexahydropyrimidinones/thiones	7
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Prediction of blood‐brain barrier permeability using machine learning approaches based on various molecular representation	6
In Silicoprediction of inhibitors for multiple transporters via machine learning methods	6
Cover Picture: (Mol. Inf. 9/2024)	6
Augmenting bioactivity by docking‐generated multiple ligand poses to enhance machine learning and pharmacophore modelling: discovery of new TTK inhibitors as case study	6
A community effort in SARS‐CoV‐2 drug discovery	6
FetoML: Interpretable predictions of the fetotoxicity of drugs based on machine learning approaches	5
A Descriptor Set for Quantitative Structure‐property Relationship Prediction in Biologics	5
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Identification of a PD1/PD‐L1 inhibitor by structure‐based pharmacophore modelling, virtual screening, molecular docking and biological evaluation**	5
Cover Picture: (Mol. Inf. 2/2025)	5
Effect of Learning Dataset for Identification of Active Molecules: A Case Study of Integrin αIIbβ3 Inhibitors	5
Cover Picture: (Mol. Inf. 12/2021)	5
Ensemble docking based virtual screening of SARS‐CoV‐2 main protease inhibitors	5
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Prediction of the Chemical Context for Buchwald‐Hartwig Coupling Reactions	5
Technique of Augmenting Molecular Graph Data by Perturbating Hidden Features	4
Co‐model for chemical toxicity prediction based on multi‐task deep learning	4
Cover Picture: (Mol. Inf. 11/2024)	4
Exploring cooperative molecular contacts using a PostgreSQL database system	4
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Network‐Based Approaches for Drug Repositioning	4
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Cover Picture: (Mol. Inf. 8‐9/2023)	4
Similarity searching for anticandidal agents employing a repurposing approach	4
Discovery of a Novel Antimicrobial Agent by the Virtual Screening of a Library of Small Molecules	4
My 50 Years with Chemoinformatics	4
PredictingS. aureusantimicrobial resistance with interpretable genomic space maps	4
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Cover Picture: (Mol. Inf. 7/2021)	3
Machine Learning Boosted Docking (HASTEN): An Open‐source Tool To Accelerate Structure‐based Virtual Screening Campaigns	3
Cell‐penetrating peptides predictors: A comparative analysis of methods and datasets	3
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Cover Picture: (Mol. Inf. 3/2023)	3

Identification of 1,2,4‐Triazolylthioethanone Scaffold for the Design of New Acetylcholinesterase Inhibitors	3
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Design, Bio‐evaluation and Molecular Dynamics Simulation of Novel GSK‐3β Inhibitors	3
Structure‐based Pharmacophore Screening Coupled with QSAR Analysis Identified Potent Natural‐product‐derived IRAK‐4 Inhibitors	3
Cover Picture: (Mol. Inf. 3/2022)	3
Editorial: Chemical Reactions Mining	3
Predicting the duration of action of β2‐adrenergic receptor agonists: Ligand and structure‐based approaches	3
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Cumulative phylogenetic, sequence and structural analysis of Insulin superfamily proteins provide unique structure‐function insights	2
Cover Picture: (Mol. Inf. 12/2024)	2
Challenging Reverse Screening: A Benchmark Study for Comprehensive Evaluation	2
ADMET Predictability at Boehringer Ingelheim: State‐of‐the‐Art, and Do Bigger Datasets or Algorithms Make a Difference?	2
Chemoinformatics and Machine Learning Approaches for Identifying Antiviral Compounds	2
Exploring data‐driven chemical SMILES tokenization approaches to identify key protein–ligand binding moieties	2
Cover Picture: (Mol. Inf. 1/2024)	2
Identification of Trovafloxacin, Ozanimod, and Ozenoxacin as Potent c‐Myc G‐Quadruplex Stabilizers to Suppress c‐Myc Transcription and Myeloma Growth	2
Review of the 8th autumn school in chemoinformatics	2
Data Mining Meets Machine Learning: A Novel ANN‐based Multi‐body Interaction Docking Scoring Function (MBI‐score) Based on Utilizing Frequent Geometric and Chemical Patterns of Interfacial Atoms in Na	2
Structural analysis of neomycin B and kanamycin A binding Aminoglycosides Modifying Enzymes (AME) and bacterial ribosomal RNA	2
De novo drug design based on patient gene expression profiles via deep learning	2
Pharmacophore Modeling of Targets Infested with Activity CliffsviaMolecular Dynamics Simulation Coupled with QSAR and Comparison with other Pharmacophore Generation Methods: KDR as Case Study	2
An AI‐based Prediction Model for Drug‐drug Interactions in Osteoporosis and Paget's Diseases from SMILES	2
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Pharmacophore‐guided Virtual Screening to Identify New β3‐adrenergic Receptor Agonists	2
Virtual screening of natural products to enhance melanogenosis	2
Application of automated machine learning in the identification of multi‐target‐directed ligands blocking PDE4B, PDE8A, and TRPA1 with potential use in the treatment of asthma and COPD	2
Discovery of natural‐derived Mpro inhibitors as therapeutic candidates for COVID‐19: Structure‐based pharmacophore screening combined with QSAR analysis	2
The Chemical Space Spanned by Manually Curated Datasets of Natural and Synthetic Compounds with Activities against SARS‐CoV‐2	1
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Cover Picture: (Mol. Inf. 11/2022)	1
Classification of tastants: A deep learning based approach	1
Cover Picture: (Mol. Inf. 5/2024)	1
Artificial neural network models driven novel virtual screening workflow for the identification and biological evaluation of BACE1 inhibitors	1
Machine Learning Methods to Predict the Terrestrial and Marine Origin of Natural Products	1
Developing a Generative Model Utilizing Self‐attention Networks: Application to Materials/Drug Discovery	1
A multi‐tier computational screening framework to effectively search the mutational space of SARS‐CoV‐2 receptor binding motif to identify mutants with enhanced ACE2 binding abilities	1
Cover Picture: (Mol. Inf. 6/2022)	1
Cover Picture: (4/2021)	1
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Improving Molecular Design with Direct Inverse Analysis of QSAR/QSPR Model	1
Cover Picture: (Mol. Inf. 4/2023)	1
Exploring isofunctional molecules: Design of a benchmark and evaluation of prediction performance	1
Kinematic analysis of kinases and their oncogenic mutations – Kinases and their mutation kinematic analysis	1
Automatic generation of functional peptides with desired bioactivity and membrane permeability using Bayesian optimization	1
Translating from Proteins to Ribonucleic Acids for Ligand‐binding Site Detection	1
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NP Navigator: A New Look at the Natural Product Chemical Space	1
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Cover Picture: (Mol. Inf. 11/2021)	1
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Ultra‐Large Virtual Screening: Definition, Recent Advances, and Challenges in Drug Design	1
Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library	1
Exploration of the Chemical Space of DNA‐encoded Libraries	1
Differential Consistency Analysis: Which Similarity Measures can be Applied in Drug Discovery?	1
MolPredictX: Online Biological Activity Predictions by Machine Learning Models	1
Feature importance‐based interpretation of UMAP‐visualized polymer space	1
Generative Adversarial Networks for De Novo Molecular Design	1
Turbo Similarity Searching: Effect of Partial Ranking and Fusion Rules on ChEMBL Database	1
Novel Inhibitors of androgen receptor's DNA binding domain identified using an ultra‐large virtual screening	1
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Best of both worlds: An expansion of the state of the art pKa model with data from three industrial partners	1
Cover Picture: (5/2021)	0
Cover Picture: (Mol. Inf. 5/2023)	0
Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets	0
New Pharmacophore Fingerprints and Weight‐matrix Learning for Virtual Screening. Application to Bcr‐Abl Data	0
In silico prediction of drug‐induced liver injury with a complementary integration strategy based on hybrid representation	0
Virtual Screening Inhibitors of Ubiquitin‐specific Protease 7 Combining Pharmacophore Modeling and Molecular Docking	0
GDMol: Generative Double‐Masking Self‐Supervised Learning for Molecular Property Prediction	0
Phenothiazine‐based virtual screening, molecular docking, and molecular dynamics of new trypanothione reductase inhibitors of Trypanosoma cruzi	0
Extended Activity Cliffs‐Driven Approaches on Data Splitting for the Study of Bioactivity Machine Learning Predictions	0
Accelerating Molecular Docking using Machine Learning Methods	0
An ensemble‐based approach to estimate confidence of predicted protein–ligand binding affinity values	0
Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors**	0
Integrated workflow for the identification of new GABAAR positive allosteric modulators based on the in silico screening with further in vitro validation. Case study using Ena	0
Quasi‐supervised Strategies for Compound‐protein Interaction Prediction	0
Identifying Chirality in Line Drawings of Molecules Using Imbalanced Dataset Sampler for a Multilabel Classification Task	0
A machine learning strategy with clustering under sampling of majority instances for predicting drug target interactions**	0
Advances in Computational Polypharmacology	0

PrepFlow: A Toolkit for Chemical Library Preparation and Management for Virtual Screening	0
Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces	0
DeepBBBP: High Accuracy Blood‐brain‐barrier Permeability Prediction with a Mixed Deep Learning Model	0
Ambit‐SLN: an Open Source Software Library for Processing of Chemical Objects via SLN Linear Notation	0
Structural Insight on the Selectivity of Calyx[4]Arene‐Based Inhibitors of Mg2+−Dependent Atp‐Hydrolases	0
NMSDR: Drug repurposing approach based on transcriptome data and network module similarity	0
Updating and profiling the natural product‐likeness of Latin American compound libraries**	0
Cover Picture: (Mol. Inf. 5/2022)	0
Simple User‐Friendly Reaction Format	0
Cover Picture: (Mol. Inf. 2/2024)	0
Consensus Virtual Screening Protocol Towards the Identification of Small Molecules Interacting with the Colchicine Binding Site of the Tubulin‐microtubule System	0
Cover Picture: (Mol. Inf. 10/2021)	0
Exploring drug repositioning possibilities of kinase inhibitors via molecular simulation**	0
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CIPSI: An open chemical intellectual property service for medicinal chemists	0
GB‐score: Minimally designed machine learning scoring function based on distance‐weighted interatomic contact features	0
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Machine Learning for Prediction of Drug Targets in Microbe Associated Cardiovascular Diseases by Incorporating Host‐pathogen Interaction Network Parameters	0
Cover Picture: (Mol. Inf. 2/2023)	0
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ET‐score: Improving Protein‐ligand Binding Affinity Prediction Based on Distance‐weighted Interatomic Contact Features Using Extremely Randomized Trees Algorithm	0
Multiple Conformer Descriptors for QSAR Modeling	0
FSDscore: An Effective Target‐focused Scoring Criterion for Virtual Screening	0
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Use of tree‐based machine learning methods to screen affinitive peptides based on docking data	0
Deimos: A novel automated methodology for optimal grouping. Application to nanoinformatics case studies	0
Entropy‐based lamarckian quantum‐behaved particle swarm optimization for flexible ligand docking	0
Drug Repurposing for Newly Emerged Diseases via Network‐based Inference on a Gene‐disease‐drug Network	0
Multi‐targeted Drug Repurposing Approach for Breast Cancer via Integrated Functional Network Analysis	0
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Predicting the bandgap and efficiency of perovskite solar cells using machine learning methods	0
Computer‐aided Evaluation of Polyvalent Medications’ Pharmacological Potential. Multiphytoadaptogen as a Case Study	0
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Quantum‐based Modeling of Protein‐ligand Interaction: The Complex of RutA with Uracil and Molecular Oxygen	0
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AliNA – a deep learning program for RNA secondary structure prediction	0
A Scaffold‐based Deep Generative Model Considering Molecular Stereochemical Information	0
Cover Picture: (Mol. Inf. 12/2023)	0
A comparison between 2D and 3D descriptors in QSAR modeling based on bio‐active conformations	0
In silico construction of a focused fragment library facilitating exploration of chemical space**	0
Chemography‐guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst	0
Cover Picture: (Mol. Inf. 10/2022)	0
Pathway‐based prediction of the therapeutic effects and mode of action of custom‐made multiherbal medicines	0
Discovery of Inhibitors for Mycobacterium Tuberculosis Peptide Deformylase Based on Virtual Screening in Silico	0
GCLmf: A Novel Molecular Graph Contrastive Learning Framework Based on Hard Negatives and Application in Toxicity Prediction**	0
Cover Picture: (Mol. Inf. 7/2023)	0
A machine learning q‐RASPR approach for efficient predictions of the specific surface area of perovskites**	0
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Cover Picture: (Mol. Inf. 6/2024)	0
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Cover Picture: (Mol. Inf. 2/2021)	0
ERL‐ProLiGraph: Enhanced representation learning on protein‐ligand graph structured data for binding affinity prediction	0
Cover Picture: (Mol. Inf. 10/2023)	0
Inhibitor Assessment against the LpxC Enzyme of Antibiotic‐resistant Acinetobacter baumannii Using Virtual Screening, Dynamics Simulation, and in vitro Assays	0
HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra‐large chemical libraries	0
Structural and Dynamic Assessment of Disease‐Causing Mutations for the Carnitine Transporter OCTN2	0
Conjugated quantitative structure‐property relationship models: Prediction of kinetic characteristics linked by the Arrhenius equation	0
Targeting of essential mycobacterial replication enzyme DnaG primase revealed Mitoxantrone and Vapreotide as novel mycobacterial growth inhibitors**	0
Comparing search algorithms on the retrosynthesis problem	0
Protein Binding Site Representation in Latent Space	0
Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction	0
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QSPR Modelling of the Solubility of Drug and Drug‐like Compounds in Supercritical Carbon Dioxide	0
Chemoinformatics for corrosion science: Data‐driven modeling of corrosion inhibition by organic molecules	0
BIOMX‐DB: A web application for the BIOFACQUIM natural product database	0
Kinetic solubility: Experimental and machine‐learning modeling perspectives	0
Critical Assessment of State‐of‐the‐Art Ligand‐Based Virtual Screening Methods	0
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Cover Picture: (Mol. Inf. 8/2024)	0
Automated detection of toxicophores and prediction of mutagenicity using PMCSFG algorithm	0
Metabolovigilance: Associating Drug Metabolites with Adverse Drug Reactions	0
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Comparison of deep learning models with simple method to assess the problem of antimicrobial peptides prediction	0
Exploration of the Global Minimum and Conical Intersection with Bayesian Optimization	0
Cover Picture: (Mol. Inf. 8/2021)	0
Sulfotransferase‐mediated phase II drug metabolism prediction of substrates and sites using accessibility and reactivity‐based algorithms	0
Natural‐Language Processing (NLP) based feature extraction technique in Deep‐Learning model to predict the Blood‐Brain‐Barrier permeability of molecules	0
Interpret Gaussian Process Models by Using Integrated Gradients	0
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In silico Studies on the Interaction between Mpro and PLpro From SARS‐CoV‐2 and Ebselen, its Metabolites and Derivatives	0
Compression of molecular fingerprints with autoencoder networks	0
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Cover Picture: (Mol. Inf. 7/2022)	0
French dispatch: GTM‐based analysis of the Chimiothèque Nationale Chemical Space	0
Machine Learning to Predict Homolytic Dissociation Energies of C−H Bonds: Calibration of DFT‐based Models with Experimental Data	0
ACE2‐Variants Indicate Potential SARS‐CoV‐2‐Susceptibility in Animals: A Molecular Dynamics Study	0
DIGEP‐Pred 2.0: A web application for predicting drug‐induced cell signaling and gene expression changes	0
Investigation of the Potential of Bile Acid Methyl Esters as Inhibitors of Aldo‐keto Reductase 1C2: Insight from Molecular Docking, Virtual Screening, Experimental Assays and Molecular Dynamics	0
Cover Picture: (Mol. Inf. 12/2022)	0
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Chemical Multiverse: An Expanded View of Chemical Space	0