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 2022-08-01 to 2026-08-01.)

Article	Citations
	83
Cover Picture: (Mol. Inf. 1/2023)	75
Fragment‐based deep molecular generation using hierarchical chemical graph representation and multi‐resolution graph variational autoencoder	68
A community effort in SARS‐CoV‐2 drug discovery	53
Current Insights on Skin Permeability Data and Quantitative Structure‐Property Relationship Modeling	44
Undersampling Techniques for Nonlinear Chemical Space Visualization	35
Review of the 8^th autumn school in chemoinformatics	34
Cover Picture: (Mol. Inf. 1/2024)	32
Virtual screening of natural products to enhance melanogenosis	31
Predicting the duration of action of β2‐adrenergic receptor agonists: Ligand and structure‐based approaches	29
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	28
LapGAT: A Semi‐Supervised Learning Framework for Drug–Target Interaction Prediction	25
Cumulative phylogenetic, sequence and structural analysis of Insulin superfamily proteins provide unique structure‐function insights	24
Drug Search and Design Considering Cell Specificity of Chemically Induced Gene Expression Profiles for Disease‐Associated Tissues	23
Cover Picture: (Mol. Inf. 5/2024)	18
Kinematic analysis of kinases and their oncogenic mutations – Kinases and their mutation kinematic analysis	18
	16
	16
Predicting the bandgap and efficiency of perovskite solar cells using machine learning methods	15
Neural Network Models for Prediction of Biological Activity using Molecular Dynamics Data: A Case of Photoswitchable Peptides	15
	15
Cover Picture: (Mol. Inf. 7/2024)	14
Cover Picture: (Mol. Inf. 4/2025)	14
Cover Picture: (Mol. Inf. 6/2024)	13
Cover Picture: (Mol. Inf. 11/2023)	12

Use of tree‐based machine learning methods to screen affinitive peptides based on docking data	12
Natural‐Language Processing (NLP) based feature extraction technique in Deep‐Learning model to predict the Blood‐Brain‐Barrier permeability of molecules	12
Rapid Assessment of Virtually Synthesizable Chemical Structures via Support Vector Machine Models	11
Data‐driven approaches for identifying hyperparameters in multi‐step retrosynthesis	11
ADME‐DTI: Augmented Deep Meta Ensemble for Drug–Target Interaction Prediction	10
	10
The VEGA web service: multipurpose online tools for molecular modelling and docking analyses	10
Exploring drug repositioning possibilities of kinase inhibitors via molecular simulation**	10
Multi‐Task ADME/PK prediction at industrial scale: leveraging large and diverse experimental datasets**	10
Cover Picture: (Mol. Inf. 7/2025)	10
Design of Thermotropic Liquid Crystal Molecules With a Wide Temperature Range for the Liquid Crystal Phase Using Machine Learning	9
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
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
Structure–Activity Relationships and Design of Focused Libraries Tailored for Staphylococcus Aureus Inhibition	9
A comparison between 2D and 3D descriptors in QSAR modeling based on bio‐active conformations	9
Cover Picture: (Mol. Inf. 12/2023)	8
	8
A Scaffold‐based Deep Generative Model Considering Molecular Stereochemical Information	8
BIOMX‐DB: A web application for the BIOFACQUIM natural product database	8
Cover Picture: (Mol. Inf. 10/2022)	8
Deimos: A novel automated methodology for optimal grouping. Application to nanoinformatics case studies	8
	8
Cover Picture: (Mol. Inf. 7/2023)	8
My 50 Years with Chemoinformatics	7
Predicting S. aureus antimicrobial resistance with interpretable genomic space maps	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
Cover Picture: (Mol. Inf. 8‐9/2023)	7
	7
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
Machine Learning Models Predicting Solubility and Polymerizability of Polyimides Considering Multiple Monomers for CO ₂ Separation Membranes	7
	7
Machine Learning in Drug Development for Neurological Diseases: A Review of Blood Brain Barrier Permeability Prediction Models	7
Read‐Across Structure‐Property Relationship‐Based Superior Prediction of Fraction Unbound in Plasma from Chemical Structure: Interpretable Models with Minimum Descriptors	7
Cover Picture: (Mol. Inf. 10/2025)	6
A Molecular Representation to Identify Isofunctional Molecules	6
	6
	6
	6
GDMol: Generative Double‐Masking Self‐Supervised Learning for Molecular Property Prediction	6
Spherical GTM: A New Proposition for Visualization of Chemical Data	6
Feature importance‐based interpretation of UMAP‐visualized polymer space	6
The macrocycle inhibitor landscape of SLC‐transporter	5
Network Analysis of the Organic Chemistry in Patents, Literature, and Pharmaceutical Industry	5
Therapeutic Potential of Amyloid‐β Interactors in Rapidly Progressive Alzheimer's Disease—An In Silico Study	5
Cover Picture: (Mol. Inf. 5/2023)	5
A Structure‐Informed Atlas of Venom‐Derived Peptides Reveals the Organization of Chemical Space	5
Modeling Carbon Basicity	5

Chemoinformatic regression methods and their applicability domain	5
Cover Picture: (Mol. Inf. 5‐6/2025)	5
AliNA – a deep learning program for RNA secondary structure prediction	5
11 ^th National Conference of the French Chemoinformatics Society (SFCi)	4
	4
Enhancing the Reliability of Integrated Consensus Strategies to Boost Docking‐Based Screening Campaigns Using Publicly Available Docking Programs	4
Experimentally Validated Novel Factor XIIa Inhibitors Identified by Docking and Quantum Chemical Post‐processing	4
Targeting of essential mycobacterial replication enzyme DnaG primase revealed Mitoxantrone and Vapreotide as novel mycobacterial growth inhibitors**	4
Exploring activity landscapes with extended similarity: is Tanimoto enough?	4
Finding Pathways in Reaction Networks Guided by Energy Barriers Using Integer Linear Programing	3
A machine learning strategy with clustering under sampling of majority instances for predicting drug target interactions**	3
An in silico investigation of Kv2.1 potassium channel: Model building and inhibitors binding sites analysis**	3
GUIDEMOL: A Python graphical user interface for molecular descriptors based on RDKit	3
Quantum‐based Modeling of Protein‐ligand Interaction: The Complex of RutA with Uracil and Molecular Oxygen	3
An Attention‐Driven Graph Transformer With Nonlinear Modeling and Neuro‐Fuzzy Fusion for High‐Order Toxic Molecular Graph Learning	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
Interpretable and Scalable Similarity Metrics for DNA‐Encoded Library Design Using Generative Topographic Mapping	3
Cover Picture: (Mol. Inf. 2/2023)	3
	3
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. 8/2025)	3
	3
A Multistep Computational Approach to Achieve a Complete Human 5‐Lipoxygenase Structure and Provide a Pharmacophore Model for Further Drug Design	2
Ultra‐Large Virtual Screening: Definition, Recent Advances, and Challenges in Drug Design	2
	2
The Chemical Space Spanned by Manually Curated Datasets of Natural and Synthetic Compounds with Activities against SARS‐CoV‐2	2
MAYA (Multiple ActivitY Analyzer): An Open Access Tool to Explore Structure‐Multiple Activity Relationships in the Chemical Universe	2
	2
Cell‐penetrating peptides predictors: A comparative analysis of methods and datasets	2
Molecular Modeling and Chemoinformatics in Ukraine	2
Novel Inhibitors of androgen receptor's DNA binding domain identified using an ultra‐large virtual screening	2
	2
Pharmacophore Modeling of Targets Infested with Activity Cliffs via Molecular Dynamics Simulation Coupled with QSAR and Comparison with other Pharmacopho	2
Automated detection of toxicophores and prediction of mutagenicity using PMCSFG algorithm	2
Constellation Plots in KNIME: An Automated Scaffold‐Based Workflow for Interactive Chemical Space Visualization	2
Protein Binding Site Representation in Latent Space	2
Ligand B‐Factor Index: A Metric for Prioritizing Protein‐Ligand Complexes in Docking	2
	2
Entropy‐based lamarckian quantum‐behaved particle swarm optimization for flexible ligand docking	1
From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization	1
	1
The Use of DeepQSAR Models for the Discovery of Peptides With Enhanced Antimicrobial and Antibiofilm Potential	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
CoLiNN: A Tool for Fast Chemical Space Visualization of Combinatorial Libraries Without Enumeration	1
Kinetic solubility: Experimental and machine‐learning modeling perspectives	1
Chemography‐guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst	1
	1
In silico prediction of drug‐induced liver injury with a complementary integration strategy based on hybrid representation	1
Navigating pharmacophore space to identify activity discontinuities: A case study with BCR‐ABL	1
Extended Activity Cliffs‐Driven Approaches on Data Splitting for the Study of Bioactivity Machine Learning Predictions	1
Foundation and Multimodal Models for Drug Discovery in Molecular Informatics: Principles, Evaluation, and Practical Guidance	1
	1
Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors**	1
	1
DATTs: A Database of Disease‐Associated Therapeutic Targets With Required Actions for Treatment	1
	1
MetaStab‐Analyzer: Classification and Regression Models for Metabolic Stability Prediction	1
Cover Picture: (Mol. Inf. 6/2023)	1
Molecular Odor Prediction Using Olfactory Receptor Information	1
Development of Machine Learning‐Based Models for Mutagenicity Predictions with Applications to Non‐Sugar Sweeteners	1
Exploring the Gallic and Cinnamic Acids Chimeric Derivatives as Anticancer Agents over HeLa Cell Line: An in silico and in vitro Study	1
Cover Picture: (Mol. Inf. 11‐12/2025)	1
Phenothiazine‐based virtual screening, molecular docking, and molecular dynamics of new trypanothione reductase inhibitors of Trypanosoma cruzi	1
	1
SpaceExpander: An Automated System for Drafting Markush Claims to Expand Chemical Space	1