OOIR: Observatory of International Research

Papers

(The median citation count of Molecular Informatics is 1. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-09-01 to 2025-09-01.)

Article	Citations
	77
Application of Molecular Docking, Homology Modeling, and Chemometric Approaches to Neonicotinoid Toxicity against Aphis craccivora	51
Development and Evaluation of Peptidomimetic Compounds against SARS‐CoV‐2 Spike Protein: An in silico and in vitro Study	49
Fragment‐based deep molecular generation using hierarchical chemical graph representation and multi‐resolution graph variational autoencoder	45
Cover Picture: (Mol. Inf. 4/2022)	37
Development of a Novel Pharmacophore Model Guided by the Ensemble of Waters and Small Molecule Fragments Bound to SARS‐CoV‐2 Main Protease	36
Cover Picture: (Mol. Inf. 1/2023)	30
A community effort in SARS‐CoV‐2 drug discovery	29
A Descriptor Set for Quantitative Structure‐property Relationship Prediction in Biologics	27
Chemical Reactivity Prediction: Current Methods and Different Application Areas	27
Identification of Trovafloxacin, Ozanimod, and Ozenoxacin as Potent c‐Myc G‐Quadruplex Stabilizers to Suppress c‐Myc Transcription and Myeloma Growth	26
Cover Picture: (Mol. Inf. 1/2024)	22
Review of the 8^th autumn school in chemoinformatics	22
Technique of Augmenting Molecular Graph Data by Perturbating Hidden Features	20
Virtual screening of natural products to enhance melanogenosis	20
Cumulative phylogenetic, sequence and structural analysis of Insulin superfamily proteins provide unique structure‐function insights	19
Predicting the duration of action of β2‐adrenergic receptor agonists: Ligand and structure‐based approaches	19
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	19
	17
Drug Search and Design Considering Cell Specificity of Chemically Induced Gene Expression Profiles for Disease‐Associated Tissues	15
Kinematic analysis of kinases and their oncogenic mutations – Kinases and their mutation kinematic analysis	15
Cover Picture: (Mol. Inf. 6/2022)	15
	14
Predicting the bandgap and efficiency of perovskite solar cells using machine learning methods	14
	14

Cover Picture: (Mol. Inf. 5/2024)	14
Natural‐Language Processing (NLP) based feature extraction technique in Deep‐Learning model to predict the Blood‐Brain‐Barrier permeability of molecules	13
Use of tree‐based machine learning methods to screen affinitive peptides based on docking data	13
Cover Picture: (Mol. Inf. 4/2025)	12
Cover Picture: (Mol. Inf. 7/2024)	12
Cover Picture: (Mol. Inf. 6/2024)	12
Cover Picture: (Mol. Inf. 11/2023)	11
Multi‐Task ADME/PK prediction at industrial scale: leveraging large and diverse experimental datasets**	11
Rapid Assessment of Virtually Synthesizable Chemical Structures via Support Vector Machine Models	10
Antibacterial Activity Prediction of Plant Secondary Metabolites Based on a Combined Approach of Graph Clustering and Deep Neural Network	10
The VEGA web service: multipurpose online tools for molecular modelling and docking analyses	9
Neural Network Models for Prediction of Biological Activity using Molecular Dynamics Data: A Case of Photoswitchable Peptides	9
Cover Picture: (Mol. Inf. 9/2021)	9
Exploring drug repositioning possibilities of kinase inhibitors via molecular simulation**	9
Data‐driven approaches for identifying hyperparameters in multi‐step retrosynthesis	9
Cover Picture: (Mol. Inf. 7/2025)	8
KNIME Workflows for Chemoinformatic Characterization of Chemical Databases	8
LiProS: Findable, Accessible, Interoperable, and Reusable Data Simulation Workflow to Predict Accurate Lipophilicity Profiles for Small Molecules	8
Discovery of a pocket network on the domain 5 of the TrkB receptor – A potential new target in the quest for the new ligands	8
	8
A comparison between 2D and 3D descriptors in QSAR modeling based on bio‐active conformations	7
In Silico Identification of Novel and Potent Inhibitors Against Mutant BRAF (V600E), MD Simulations, Free Energy Calculations, and Experimental Determination of Binding Affinity	7
	7
BIOMX‐DB: A web application for the BIOFACQUIM natural product database	7
	7
Deimos: A novel automated methodology for optimal grouping. Application to nanoinformatics case studies	7
Cover Picture: (Mol. Inf. 1/2022)	6
Cover Picture: (Mol. Inf. 10/2022)	6
	6
Distinct binding hotspots for natural and synthetic agonists of FFA4 from in silico approaches**	6
Cover Picture: (Mol. Inf. 12/2023)	6
A Scaffold‐based Deep Generative Model Considering Molecular Stereochemical Information	6
Cover Picture: (Mol. Inf. 10/2024)	6
Machine Learning in Drug Development for Neurological Diseases: A Review of Blood Brain Barrier Permeability Prediction Models	6
Cover Picture: (Mol. Inf. 7/2023)	6
Machine Learning for Prediction of Drug Targets in Microbe Associated Cardiovascular Diseases by Incorporating Host‐pathogen Interaction Network Parameters	6
Identification of a PD1/PD‐L1 inhibitor by structure‐based pharmacophore modelling, virtual screening, molecular docking and biological evaluation**	6
	5
Network‐Based Approaches for Drug Repositioning	5
PredictingS. aureusantimicrobial resistance with interpretable genomic space maps	5
My 50 Years with Chemoinformatics	5
	5
Spherical GTM: A New Proposition for Visualization of Chemical Data	5
	5
Cover Picture: (Mol. Inf. 8‐9/2023)	5
GDMol: Generative Double‐Masking Self‐Supervised Learning for Molecular Property Prediction	4
Feature importance‐based interpretation of UMAP‐visualized polymer space	4
	4
Cover Picture: (Mol. Inf. 5/2023)	4
Cover Picture: (Mol. Inf. 5‐6/2025)	4

Cover Picture: (Mol. Inf. 5/2022)	4
Turbo Similarity Searching: Effect of Partial Ranking and Fusion Rules on ChEMBL Database	4
A Molecular Representation to Identify Isofunctional Molecules	4
	4
Targeting of essential mycobacterial replication enzyme DnaG primase revealed Mitoxantrone and Vapreotide as novel mycobacterial growth inhibitors**	4
Enhancing the Reliability of Integrated Consensus Strategies to Boost Docking‐Based Screening Campaigns Using Publicly Available Docking Programs	4
AliNA – a deep learning program for RNA secondary structure prediction	4
	4
The macrocycle inhibitor landscape of SLC‐transporter	4
Modeling Carbon Basicity	4
Exploring activity landscapes with extended similarity: is Tanimoto enough?	4
A machine learning strategy with clustering under sampling of majority instances for predicting drug target interactions**	3
Integrated workflow for the identification of new GABA_AR positive allosteric modulators based on the in silico screening with further in vitro validation. Case study using Ena	3
Network Analysis of the Organic Chemistry in Patents, Literature, and Pharmaceutical Industry	3
Experimentally Validated Novel Factor XIIa Inhibitors Identified by Docking and Quantum Chemical Post‐processing	3
Quasi‐supervised Strategies for Compound‐protein Interaction Prediction	3
Quantum‐based Modeling of Protein‐ligand Interaction: The Complex of RutA with Uracil and Molecular Oxygen	3
MAYA (Multiple ActivitY Analyzer): An Open Access Tool to Explore Structure‐Multiple Activity Relationships in the Chemical Universe	3
Consensus Virtual Screening Protocol Towards the Identification of Small Molecules Interacting with the Colchicine Binding Site of the Tubulin‐microtubule System	3
	3
Molecular Energies Derived from Deep Learning: Application to the Prediction of Formation Enthalpies Up to High Energy Compounds	3
Cover Picture: (Mol. Inf. 2/2023)	3
	3
Identifying Chirality in Line Drawings of Molecules Using Imbalanced Dataset Sampler for a Multilabel Classification Task	3
QSPR Modelling of the Solubility of Drug and Drug‐like Compounds in Supercritical Carbon Dioxide	3
Chemoinformatic regression methods and their applicability domain	3
	3
	3
Computer‐aided design of muscarinic acetylcholine receptor M3 inhibitors: Promising compounds among trifluoromethyl containing hexahydropyrimidinones/thiones	2
GUIDEMOL: A Python graphical user interface for molecular descriptors based on RDKit	2
Prediction of the Chemical Context for Buchwald‐Hartwig Coupling Reactions	2
The Chemical Space Spanned by Manually Curated Datasets of Natural and Synthetic Compounds with Activities against SARS‐CoV‐2	2
Protein Binding Site Representation in Latent Space	2
Novel Inhibitors of androgen receptor's DNA binding domain identified using an ultra‐large virtual screening	2
Molecular Odor Prediction Using Olfactory Receptor Information	2
An in silico investigation of Kv2.1 potassium channel: Model building and inhibitors binding sites analysis**	2
	2
Cell‐penetrating peptides predictors: A comparative analysis of methods and datasets	2
Ultra‐Large Virtual Screening: Definition, Recent Advances, and Challenges in Drug Design	2
Automated detection of toxicophores and prediction of mutagenicity using PMCSFG algorithm	2
Extended Activity Cliffs‐Driven Approaches on Data Splitting for the Study of Bioactivity Machine Learning Predictions	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
Cover Picture: (Mol. Inf. 8/2025)	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
Cover Picture: (Mol. Inf. 12/2021)	2
Challenging Reverse Screening: A Benchmark Study for Comprehensive Evaluation	2
Cover Picture: (Mol. Inf. 11/2021)	2
Development of Machine Learning‐Based Models for Mutagenicity Predictions with Applications to Non‐Sugar Sweeteners	2
Kinetic solubility: Experimental and machine‐learning modeling perspectives	1
	1
From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization	1
Cover Picture: (Mol. Inf. 6/2023)	1
Entropy‐based lamarckian quantum‐behaved particle swarm optimization for flexible ligand docking	1
HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra‐large chemical libraries	1
Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors**	1
Comparing Explanations of Molecular Machine Learning Models Generated with Different Methods for the Calculation of Shapley Values	1
Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces	1
Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets	1
CoLiNN: A Tool for Fast Chemical Space Visualization of Combinatorial Libraries Without Enumeration	1
	1
Exploring the Gallic and Cinnamic Acids Chimeric Derivatives as Anticancer Agents over HeLa Cell Line: An in silico and in vitro Study	1
In silico prediction of drug‐induced liver injury with a complementary integration strategy based on hybrid representation	1
Discovery of Potent and Isoform‐selective Histone Deacetylase Inhibitors Using Structure‐based Virtual Screening and Biological Evaluation	1
Phenothiazine‐based virtual screening, molecular docking, and molecular dynamics of new trypanothione reductase inhibitors of Trypanosoma cruzi	1
Prediction of adverse drug reactions due to genetic predisposition using deep neural networks	1
Drug Repurposing for Newly Emerged Diseases via Network‐based Inference on a Gene‐disease‐drug Network	1
In Silicoprediction of inhibitors for multiple transporters via machine learning methods	1
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	1
	1
Chemography‐guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst	1
Navigating pharmacophore space to identify activity discontinuities: A case study with BCR‐ABL	1
Towards an Enrichment Optimization Algorithm (EOA)‐based Target Specific Docking Functions for Virtual Screening	1
	1
Cover Picture: (Mol. Inf. 2/2022)	1
Extensive Molecular Dynamics Simulations Disclosed the Stability of mPGES‐1 Enzyme and the Structural Role of Glutathione (GSH) Cofactor	1
	1
	1