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 2022-01-01 to 2026-01-01.)

Article	Citations
	77
Development and Evaluation of Peptidomimetic Compounds against SARS‐CoV‐2 Spike Protein: An in silico and in vitro Study	60
Cover Picture: (Mol. Inf. 4/2022)	56
Cover Picture: (Mol. Inf. 1/2023)	55
A Descriptor Set for Quantitative Structure‐property Relationship Prediction in Biologics	38
Fragment‐based deep molecular generation using hierarchical chemical graph representation and multi‐resolution graph variational autoencoder	38
A community effort in SARS‐CoV‐2 drug discovery	33
Chemical Reactivity Prediction: Current Methods and Different Application Areas	30
Review of the 8^th autumn school in chemoinformatics	29
Cover Picture: (Mol. Inf. 1/2024)	25
Virtual screening of natural products to enhance melanogenosis	23
Predicting the duration of action of β2‐adrenergic receptor agonists: Ligand and structure‐based approaches	22
Technique of Augmenting Molecular Graph Data by Perturbating Hidden Features	22
Identification of Trovafloxacin, Ozanimod, and Ozenoxacin as Potent c‐Myc G‐Quadruplex Stabilizers to Suppress c‐Myc Transcription and Myeloma Growth	21
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	21
Cumulative phylogenetic, sequence and structural analysis of Insulin superfamily proteins provide unique structure‐function insights	21
Drug Search and Design Considering Cell Specificity of Chemically Induced Gene Expression Profiles for Disease‐Associated Tissues	20
Cover Picture: (Mol. Inf. 5/2024)	17
Cover Picture: (Mol. Inf. 6/2022)	16
	15
Kinematic analysis of kinases and their oncogenic mutations – Kinases and their mutation kinematic analysis	15
	15
Predicting the bandgap and efficiency of perovskite solar cells using machine learning methods	14
	13
Cover Picture: (Mol. Inf. 7/2024)	13

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

	5
Targeting of essential mycobacterial replication enzyme DnaG primase revealed Mitoxantrone and Vapreotide as novel mycobacterial growth inhibitors**	5
	5
Exploring activity landscapes with extended similarity: is Tanimoto enough?	4
Cover Picture: (Mol. Inf. 2/2023)	4
Network Analysis of the Organic Chemistry in Patents, Literature, and Pharmaceutical Industry	4
	4
Chemoinformatic regression methods and their applicability domain	4
Cover Picture: (Mol. Inf. 5/2022)	4
Experimentally Validated Novel Factor XIIa Inhibitors Identified by Docking and Quantum Chemical Post‐processing	4
Enhancing the Reliability of Integrated Consensus Strategies to Boost Docking‐Based Screening Campaigns Using Publicly Available Docking Programs	4
Consensus Virtual Screening Protocol Towards the Identification of Small Molecules Interacting with the Colchicine Binding Site of the Tubulin‐microtubule System	3
Identifying Chirality in Line Drawings of Molecules Using Imbalanced Dataset Sampler for a Multilabel Classification Task	3
Ligand B‐Factor Index: A Metric for Prioritizing Protein‐Ligand Complexes in Docking	3
GUIDEMOL: A Python graphical user interface for molecular descriptors based on RDKit	3
Cell‐penetrating peptides predictors: A comparative analysis of methods and datasets	3
Pharmacophore Modeling of Targets Infested with Activity CliffsviaMolecular Dynamics Simulation Coupled with QSAR and Comparison with other Pharmacophore Generation Methods: KDR as Case Study	3
	3
	3
Quantum‐based Modeling of Protein‐ligand Interaction: The Complex of RutA with Uracil and Molecular Oxygen	3
	3
An in silico investigation of Kv2.1 potassium channel: Model building and inhibitors binding sites analysis**	3
Cover Picture: (Mol. Inf. 8/2025)	3
QSPR Modelling of the Solubility of Drug and Drug‐like Compounds in Supercritical Carbon Dioxide	3
A machine learning strategy with clustering under sampling of majority instances for predicting drug target interactions**	3
Computer‐aided design of muscarinic acetylcholine receptor M3 inhibitors: Promising compounds among trifluoromethyl containing hexahydropyrimidinones/thiones	3
MAYA (Multiple ActivitY Analyzer): An Open Access Tool to Explore Structure‐Multiple Activity Relationships in the Chemical Universe	3
	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
Prediction of the Chemical Context for Buchwald‐Hartwig Coupling Reactions	2
Ultra‐Large Virtual Screening: Definition, Recent Advances, and Challenges in Drug Design	2
Development of Machine Learning‐Based Models for Mutagenicity Predictions with Applications to Non‐Sugar Sweeteners	2
In silico prediction of drug‐induced liver injury with a complementary integration strategy based on hybrid representation	2
Cover Picture: (Mol. Inf. 6/2023)	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
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
Navigating pharmacophore space to identify activity discontinuities: A case study with BCR‐ABL	2
Molecular Odor Prediction Using Olfactory Receptor Information	2
	2
The Chemical Space Spanned by Manually Curated Datasets of Natural and Synthetic Compounds with Activities against SARS‐CoV‐2	2
Automated detection of toxicophores and prediction of mutagenicity using PMCSFG algorithm	2
	2
Entropy‐based lamarckian quantum‐behaved particle swarm optimization for flexible ligand docking	2
Phenothiazine‐based virtual screening, molecular docking, and molecular dynamics of new trypanothione reductase inhibitors of Trypanosoma cruzi	1
Ensemble docking based virtual screening of SARS‐CoV‐2 main protease inhibitors	1
Cover Picture: (Mol. Inf. 9/2022)	1
Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces	1
	1
	1
Cover Picture: (Mol. Inf. 11‐12/2025)	1
Towards an Enrichment Optimization Algorithm (EOA)‐based Target Specific Docking Functions for Virtual Screening	1
Kinetic solubility: Experimental and machine‐learning modeling perspectives	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
Cover Picture: (Mol. Inf. 9/2024)	1
In Silicoprediction of inhibitors for multiple transporters via machine learning methods	1
Drug Repurposing for Newly Emerged Diseases via Network‐based Inference on a Gene‐disease‐drug Network	1
	1
Chemography‐guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst	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
From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization	1
	1
Active learning approaches in molecule pKi prediction	1
Gas‐to‐ionic liquid partition: QSPR modeling and mechanistic interpretation	1
CoLiNN: A Tool for Fast Chemical Space Visualization of Combinatorial Libraries Without Enumeration	1
Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors**	1
	1
Discovery of Potent and Isoform‐selective Histone Deacetylase Inhibitors Using Structure‐based Virtual Screening and Biological Evaluation	1
Exploring the Gallic and Cinnamic Acids Chimeric Derivatives as Anticancer Agents over HeLa Cell Line: An in silico and in vitro Study	1