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 2022-06-01 to 2026-06-01.)

Article	Citations
	71
Cover Picture: (Mol. Inf. 1/2023)	67
Fragment‐based deep molecular generation using hierarchical chemical graph representation and multi‐resolution graph variational autoencoder	61
A community effort in SARS‐CoV‐2 drug discovery	48
Current Insights on Skin Permeability Data and Quantitative Structure‐Property Relationship Modeling	38
Review of the 8^th autumn school in chemoinformatics	37
Cover Picture: (Mol. Inf. 1/2024)	32
Virtual screening of natural products to enhance melanogenosis	30
Predicting the duration of action of β2‐adrenergic receptor agonists: Ligand and structure‐based approaches	29
Cumulative phylogenetic, sequence and structural analysis of Insulin superfamily proteins provide unique structure‐function insights	27
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	24
Drug Search and Design Considering Cell Specificity of Chemically Induced Gene Expression Profiles for Disease‐Associated Tissues	23
LapGAT: A Semi‐Supervised Learning Framework for Drug–Target Interaction Prediction	23
Cover Picture: (Mol. Inf. 5/2024)	21
Cover Picture: (Mol. Inf. 6/2022)	18
Kinematic analysis of kinases and their oncogenic mutations – Kinases and their mutation kinematic analysis	17
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	15
Predicting the bandgap and efficiency of perovskite solar cells using machine learning methods	15
Cover Picture: (Mol. Inf. 7/2024)	14
Neural Network Models for Prediction of Biological Activity using Molecular Dynamics Data: A Case of Photoswitchable Peptides	14
Cover Picture: (Mol. Inf. 4/2025)	13
Cover Picture: (Mol. Inf. 6/2024)	13
Cover Picture: (Mol. Inf. 11/2023)	12

Rapid Assessment of Virtually Synthesizable Chemical Structures via Support Vector Machine Models	11
Multi‐Task ADME/PK prediction at industrial scale: leveraging large and diverse experimental datasets**	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
Natural‐Language Processing (NLP) based feature extraction technique in Deep‐Learning model to predict the Blood‐Brain‐Barrier permeability of molecules	11
Cover Picture: (Mol. Inf. 7/2025)	10
Structure–Activity Relationships and Design of Focused Libraries Tailored for Staphylococcus Aureus Inhibition	10
The VEGA web service: multipurpose online tools for molecular modelling and docking analyses	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	9
	9
Exploring drug repositioning possibilities of kinase inhibitors via molecular simulation**	9
KNIME Workflows for Chemoinformatic Characterization of Chemical Databases	9
ADME‐DTI: Augmented Deep Meta Ensemble for Drug–Target Interaction Prediction	9
LiProS: Findable, Accessible, Interoperable, and Reusable Data Simulation Workflow to Predict Accurate Lipophilicity Profiles for Small Molecules	9
Cover Picture: (Mol. Inf. 10/2022)	8
Cover Picture: (Mol. Inf. 7/2023)	8
A comparison between 2D and 3D descriptors in QSAR modeling based on bio‐active conformations	8
	8
	8
Cover Picture: (Mol. Inf. 12/2023)	8
A Scaffold‐based Deep Generative Model Considering Molecular Stereochemical Information	7
Machine Learning in Drug Development for Neurological Diseases: A Review of Blood Brain Barrier Permeability Prediction Models	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. 10/2024)	7
Deimos: A novel automated methodology for optimal grouping. Application to nanoinformatics case studies	7
Distinct binding hotspots for natural and synthetic agonists of FFA4 from in silico approaches**	7
Read‐Across Structure‐Property Relationship‐Based Superior Prediction of Fraction Unbound in Plasma from Chemical Structure: Interpretable Models with Minimum Descriptors	7
BIOMX‐DB: A web application for the BIOFACQUIM natural product database	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
Cover Picture: (Mol. Inf. 8‐9/2023)	6
My 50 Years with Chemoinformatics	6
Cover Picture: (Mol. Inf. 10/2025)	6
A Molecular Representation to Identify Isofunctional Molecules	6
	6
Predicting S. aureus antimicrobial resistance with interpretable genomic space maps	6
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Feature importance‐based interpretation of UMAP‐visualized polymer space	6
	6
Spherical GTM: A New Proposition for Visualization of Chemical Data	6
Machine Learning Models Predicting Solubility and Polymerizability of Polyimides Considering Multiple Monomers for CO ₂ Separation Membranes	6
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AliNA – a deep learning program for RNA secondary structure prediction	6
The macrocycle inhibitor landscape of SLC‐transporter	5
Cover Picture: (Mol. Inf. 5/2023)	5
GDMol: Generative Double‐Masking Self‐Supervised Learning for Molecular Property Prediction	5
Modeling Carbon Basicity	5
Therapeutic Potential of Amyloid‐β Interactors in Rapidly Progressive Alzheimer's Disease—An In Silico Study	5
Cover Picture: (Mol. Inf. 5‐6/2025)	5
11 ^th National Conference of the French Chemoinformatics Society (SFCi)	4

A Structure‐Informed Atlas of Venom‐Derived Peptides Reveals the Organization of Chemical Space	4
Experimentally Validated Novel Factor XIIa Inhibitors Identified by Docking and Quantum Chemical Post‐processing	4
Chemoinformatic regression methods and their applicability domain	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
Cover Picture: (Mol. Inf. 2/2023)	4
Network Analysis of the Organic Chemistry in Patents, Literature, and Pharmaceutical Industry	4
Exploring activity landscapes with extended similarity: is Tanimoto enough?	4
	4
Finding Pathways in Reaction Networks Guided by Energy Barriers Using Integer Linear Programing	4
Computer‐aided design of muscarinic acetylcholine receptor M3 inhibitors: Promising compounds among trifluoromethyl containing hexahydropyrimidinones/thiones	3
Consensus Virtual Screening Protocol Towards the Identification of Small Molecules Interacting with the Colchicine Binding Site of the Tubulin‐microtubule System	3
A machine learning strategy with clustering under sampling of majority instances for predicting drug target interactions**	3
Identifying Chirality in Line Drawings of Molecules Using Imbalanced Dataset Sampler for a Multilabel Classification Task	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
An Attention‐Driven Graph Transformer With Nonlinear Modeling and Neuro‐Fuzzy Fusion for High‐Order Toxic Molecular Graph Learning	3
Cover Picture: (Mol. Inf. 8/2025)	3
An in silico investigation of Kv2.1 potassium channel: Model building and inhibitors binding sites analysis**	3
	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
Automated detection of toxicophores and prediction of mutagenicity using PMCSFG algorithm	2
The Use of DeepQSAR Models for the Discovery of Peptides With Enhanced Antimicrobial and Antibiofilm Potential	2
Interpretable and Scalable Similarity Metrics for DNA‐Encoded Library Design Using Generative Topographic Mapping	2
A Multistep Computational Approach to Achieve a Complete Human 5‐Lipoxygenase Structure and Provide a Pharmacophore Model for Further Drug Design	2
Cell‐penetrating peptides predictors: A comparative analysis of methods and datasets	2
Development of Machine Learning‐Based Models for Mutagenicity Predictions with Applications to Non‐Sugar Sweeteners	2
Extended Activity Cliffs‐Driven Approaches on Data Splitting for the Study of Bioactivity Machine Learning Predictions	2
	2
Ligand B‐Factor Index: A Metric for Prioritizing Protein‐Ligand Complexes in Docking	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
Molecular Odor Prediction Using Olfactory Receptor Information	2
Ultra‐Large Virtual Screening: Definition, Recent Advances, and Challenges in Drug Design	2
GUIDEMOL: A Python graphical user interface for molecular descriptors based on RDKit	2
	2
The Chemical Space Spanned by Manually Curated Datasets of Natural and Synthetic Compounds with Activities against SARS‐CoV‐2	2
Exploring the Gallic and Cinnamic Acids Chimeric Derivatives as Anticancer Agents over HeLa Cell Line: An in silico and in vitro Study	1
Entropy‐based lamarckian quantum‐behaved particle swarm optimization for flexible ligand docking	1
Molecular Modeling and Chemoinformatics in Ukraine	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
	1
Navigating pharmacophore space to identify activity discontinuities: A case study with BCR‐ABL	1
MetaStab‐Analyzer: Classification and Regression Models for Metabolic Stability Prediction	1
Cover Picture: (Mol. Inf. 6/2023)	1
	1
Novel Inhibitors of androgen receptor's DNA binding domain identified using an ultra‐large virtual screening	1
Constellation Plots in KNIME: An Automated Scaffold‐Based Workflow for Interactive Chemical Space Visualization	1
From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization	1
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	1
Cover Picture: (Mol. Inf. 11‐12/2025)	1
In silico prediction of drug‐induced liver injury with a complementary integration strategy based on hybrid representation	1
Protein Binding Site Representation in Latent Space	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
	1
Chemography‐guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst	1
Foundation and Multimodal Models for Drug Discovery in Molecular Informatics: Principles, Evaluation, and Practical Guidance	1