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 2021-11-01 to 2025-11-01.)

Article	Citations
	77
Chemical Reactivity Prediction: Current Methods and Different Application Areas	53
A community effort in SARS‐CoV‐2 drug discovery	51
Development and Evaluation of Peptidomimetic Compounds against SARS‐CoV‐2 Spike Protein: An in silico and in vitro Study	50
Cover Picture: (Mol. Inf. 4/2022)	40
Cover Picture: (Mol. Inf. 1/2023)	34
Review of the 8^th autumn school in chemoinformatics	30
A Descriptor Set for Quantitative Structure‐property Relationship Prediction in Biologics	30
Fragment‐based deep molecular generation using hierarchical chemical graph representation and multi‐resolution graph variational autoencoder	30
Cover Picture: (Mol. Inf. 1/2024)	25
Virtual screening of natural products to enhance melanogenosis	22
Predicting the duration of action of β2‐adrenergic receptor agonists: Ligand and structure‐based approaches	21
Technique of Augmenting Molecular Graph Data by Perturbating Hidden Features	21
Cumulative phylogenetic, sequence and structural analysis of Insulin superfamily proteins provide unique structure‐function insights	20
Drug Search and Design Considering Cell Specificity of Chemically Induced Gene Expression Profiles for Disease‐Associated Tissues	20
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	20
Identification of Trovafloxacin, Ozanimod, and Ozenoxacin as Potent c‐Myc G‐Quadruplex Stabilizers to Suppress c‐Myc Transcription and Myeloma Growth	20
Cover Picture: (Mol. Inf. 5/2024)	19
Cover Picture: (Mol. Inf. 6/2022)	19
	16
Kinematic analysis of kinases and their oncogenic mutations – Kinases and their mutation kinematic analysis	16
	15
Predicting the bandgap and efficiency of perovskite solar cells using machine learning methods	15
	15
Neural Network Models for Prediction of Biological Activity using Molecular Dynamics Data: A Case of Photoswitchable Peptides	14

Rapid Assessment of Virtually Synthesizable Chemical Structures via Support Vector Machine Models	14
Cover Picture: (Mol. Inf. 7/2024)	13
Cover Picture: (Mol. Inf. 6/2024)	12
Cover Picture: (Mol. Inf. 4/2025)	12
Multi‐Task ADME/PK prediction at industrial scale: leveraging large and diverse experimental datasets**	11
Data‐driven approaches for identifying hyperparameters in multi‐step retrosynthesis	11
Cover Picture: (Mol. Inf. 11/2023)	11
KNIME Workflows for Chemoinformatic Characterization of Chemical Databases	10
The VEGA web service: multipurpose online tools for molecular modelling and docking analyses	10
Natural‐Language Processing (NLP) based feature extraction technique in Deep‐Learning model to predict the Blood‐Brain‐Barrier permeability of molecules	10
Use of tree‐based machine learning methods to screen affinitive peptides based on docking data	10
Antibacterial Activity Prediction of Plant Secondary Metabolites Based on a Combined Approach of Graph Clustering and Deep Neural Network	10
Discovery of a pocket network on the domain 5 of the TrkB receptor – A potential new target in the quest for the new ligands	10
	9
A comparison between 2D and 3D descriptors in QSAR modeling based on bio‐active conformations	9
LiProS: Findable, Accessible, Interoperable, and Reusable Data Simulation Workflow to Predict Accurate Lipophilicity Profiles for Small Molecules	9
	9
	9
Exploring drug repositioning possibilities of kinase inhibitors via molecular simulation**	9
Cover Picture: (Mol. Inf. 7/2025)	9
Cover Picture: (Mol. Inf. 10/2022)	8
A Scaffold‐based Deep Generative Model Considering Molecular Stereochemical Information	8
Deimos: A novel automated methodology for optimal grouping. Application to nanoinformatics case studies	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
Distinct binding hotspots for natural and synthetic agonists of FFA4 from in silico approaches**	7
Cover Picture: (Mol. Inf. 7/2023)	7
BIOMX‐DB: A web application for the BIOFACQUIM natural product database	7
Identification of a PD1/PD‐L1 inhibitor by structure‐based pharmacophore modelling, virtual screening, molecular docking and biological evaluation**	7
Cover Picture: (Mol. Inf. 12/2023)	7
Machine Learning in Drug Development for Neurological Diseases: A Review of Blood Brain Barrier Permeability Prediction Models	7
Cover Picture: (Mol. Inf. 1/2022)	7
	6
Cover Picture: (Mol. Inf. 8‐9/2023)	6
	6
Network‐Based Approaches for Drug Repositioning	6
PredictingS. aureusantimicrobial resistance with interpretable genomic space maps	6
	6
	6
My 50 Years with Chemoinformatics	6
Spherical GTM: A New Proposition for Visualization of Chemical Data	6
Cover Picture: (Mol. Inf. 10/2024)	6
Cover Picture: (Mol. Inf. 10/2025)	5
AliNA – a deep learning program for RNA secondary structure prediction	5
	5
Feature importance‐based interpretation of UMAP‐visualized polymer space	5
GDMol: Generative Double‐Masking Self‐Supervised Learning for Molecular Property Prediction	5
Molecular Energies Derived from Deep Learning: Application to the Prediction of Formation Enthalpies Up to High Energy Compounds	4
	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
Network Analysis of the Organic Chemistry in Patents, Literature, and Pharmaceutical Industry	4
Chemoinformatic regression methods and their applicability domain	4
Experimentally Validated Novel Factor XIIa Inhibitors Identified by Docking and Quantum Chemical Post‐processing	4
Turbo Similarity Searching: Effect of Partial Ranking and Fusion Rules on ChEMBL Database	4
The macrocycle inhibitor landscape of SLC‐transporter	4
Modeling Carbon Basicity	4
Cover Picture: (Mol. Inf. 5/2022)	4
Exploring activity landscapes with extended similarity: is Tanimoto enough?	4
Enhancing the Reliability of Integrated Consensus Strategies to Boost Docking‐Based Screening Campaigns Using Publicly Available Docking Programs	4
	4
Cover Picture: (Mol. Inf. 5/2023)	4
Cover Picture: (Mol. Inf. 5‐6/2025)	4
Consensus Virtual Screening Protocol Towards the Identification of Small Molecules Interacting with the Colchicine Binding Site of the Tubulin‐microtubule System	3
Cover Picture: (Mol. Inf. 2/2023)	3
Quasi‐supervised Strategies for Compound‐protein Interaction Prediction	3
Identifying Chirality in Line Drawings of Molecules Using Imbalanced Dataset Sampler for a Multilabel Classification Task	3
	3
QSPR Modelling of the Solubility of Drug and Drug‐like Compounds in Supercritical Carbon Dioxide	3
	3
GUIDEMOL: A Python graphical user interface for molecular descriptors based on RDKit	3
MAYA (Multiple ActivitY Analyzer): An Open Access Tool to Explore Structure‐Multiple Activity Relationships in the Chemical Universe	3
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
Computer‐aided design of muscarinic acetylcholine receptor M3 inhibitors: Promising compounds among trifluoromethyl containing hexahydropyrimidinones/thiones	3
	3
Quantum‐based Modeling of Protein‐ligand Interaction: The Complex of RutA with Uracil and Molecular Oxygen	3
Cover Picture: (Mol. Inf. 8/2025)	3
Entropy‐based lamarckian quantum‐behaved particle swarm optimization for flexible ligand docking	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
The Chemical Space Spanned by Manually Curated Datasets of Natural and Synthetic Compounds with Activities against SARS‐CoV‐2	2
Extended Activity Cliffs‐Driven Approaches on Data Splitting for the Study of Bioactivity Machine Learning Predictions	2
Automated detection of toxicophores and prediction of mutagenicity using PMCSFG algorithm	2
In silico prediction of drug‐induced liver injury with a complementary integration strategy based on hybrid representation	2
Protein Binding Site Representation in Latent Space	2
	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
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
Prediction of the Chemical Context for Buchwald‐Hartwig Coupling Reactions	2
Molecular Odor Prediction Using Olfactory Receptor Information	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
Ultra‐Large Virtual Screening: Definition, Recent Advances, and Challenges in Drug Design	2
Ligand B‐Factor Index: A Metric for Prioritizing Protein‐Ligand Complexes in Docking	2
Challenging Reverse Screening: A Benchmark Study for Comprehensive Evaluation	2
Cover Picture: (Mol. Inf. 12/2021)	2
Development of Machine Learning‐Based Models for Mutagenicity Predictions with Applications to Non‐Sugar Sweeteners	2
Cover Picture: (Mol. Inf. 11/2021)	2
	2
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
Extensive Molecular Dynamics Simulations Disclosed the Stability of mPGES‐1 Enzyme and the Structural Role of Glutathione (GSH) Cofactor	1
CoLiNN: A Tool for Fast Chemical Space Visualization of Combinatorial Libraries Without Enumeration	1
Phenothiazine‐based virtual screening, molecular docking, and molecular dynamics of new trypanothione reductase inhibitors of Trypanosoma cruzi	1
	1
From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization	1
Cover Picture: (Mol. Inf. 6/2023)	1
Exploring the Gallic and Cinnamic Acids Chimeric Derivatives as Anticancer Agents over HeLa Cell Line: An in silico and in vitro Study	1
Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets	1
	1
Kinetic solubility: Experimental and machine‐learning modeling perspectives	1
	1
	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
Towards an Enrichment Optimization Algorithm (EOA)‐based Target Specific Docking Functions for Virtual Screening	1
Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors**	1
Prediction of blood‐brain barrier permeability using machine learning approaches based on various molecular representation	1
Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces	1
Drug Repurposing for Newly Emerged Diseases via Network‐based Inference on a Gene‐disease‐drug Network	1
Chemography‐guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst	1
Discovery of Potent and Isoform‐selective Histone Deacetylase Inhibitors Using Structure‐based Virtual Screening and Biological Evaluation	1
	1