OOIR: Observatory of International Research

Papers

(The TQCC of Molecular Informatics is 5. 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 2022-05-01 to 2026-05-01.)

Article	Citations
	66
Cover Picture: (Mol. Inf. 1/2023)	62
Fragment‐based deep molecular generation using hierarchical chemical graph representation and multi‐resolution graph variational autoencoder	54
A community effort in SARS‐CoV‐2 drug discovery	47
Current Insights on Skin Permeability Data and Quantitative Structure‐Property Relationship Modeling	37
Review of the 8^th autumn school in chemoinformatics	34
Cover Picture: (Mol. Inf. 1/2024)	31
Virtual screening of natural products to enhance melanogenosis	30
Predicting the duration of action of β2‐adrenergic receptor agonists: Ligand and structure‐based approaches	26
Cumulative phylogenetic, sequence and structural analysis of Insulin superfamily proteins provide unique structure‐function insights	25
LapGAT: A Semi‐Supervised Learning Framework for Drug–Target Interaction Prediction	23
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	23
Drug Search and Design Considering Cell Specificity of Chemically Induced Gene Expression Profiles for Disease‐Associated Tissues	21
Cover Picture: (Mol. Inf. 5/2024)	21
Kinematic analysis of kinases and their oncogenic mutations – Kinases and their mutation kinematic analysis	17
Cover Picture: (Mol. Inf. 6/2022)	17
	16
Predicting the bandgap and efficiency of perovskite solar cells using machine learning methods	15
	15
	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)	12
Cover Picture: (Mol. Inf. 6/2024)	12
Data‐driven approaches for identifying hyperparameters in multi‐step retrosynthesis	11

Cover Picture: (Mol. Inf. 11/2023)	11
Use of tree‐based machine learning methods to screen affinitive peptides based on docking data	11
Natural‐Language Processing (NLP) based feature extraction technique in Deep‐Learning model to predict the Blood‐Brain‐Barrier permeability of molecules	11
Rapid Assessment of Virtually Synthesizable Chemical Structures via Support Vector Machine Models	11
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
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
Cover Picture: (Mol. Inf. 7/2025)	9
Structure–Activity Relationships and Design of Focused Libraries Tailored for Staphylococcus Aureus Inhibition	9
	9
KNIME Workflows for Chemoinformatic Characterization of Chemical Databases	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
Cover Picture: (Mol. Inf. 7/2023)	8
	8
Cover Picture: (Mol. Inf. 10/2022)	8
Cover Picture: (Mol. Inf. 12/2023)	8
	8
A Scaffold‐based Deep Generative Model Considering Molecular Stereochemical Information	7
Cover Picture: (Mol. Inf. 10/2024)	7
Identification of a PD1/PD‐L1 inhibitor by structure‐based pharmacophore modelling, virtual screening, molecular docking and biological evaluation**	7
BIOMX‐DB: A web application for the BIOFACQUIM natural product database	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
Deimos: A novel automated methodology for optimal grouping. Application to nanoinformatics case studies	7
Read‐Across Structure‐Property Relationship‐Based Superior Prediction of Fraction Unbound in Plasma from Chemical Structure: Interpretable Models with Minimum Descriptors	7
	6
	6
Machine Learning Models Predicting Solubility and Polymerizability of Polyimides Considering Multiple Monomers for CO ₂ Separation Membranes	6
Machine Learning in Drug Development for Neurological Diseases: A Review of Blood Brain Barrier Permeability Prediction Models	6
	6
Cover Picture: (Mol. Inf. 8‐9/2023)	6
	6
Predicting S. aureus antimicrobial resistance with interpretable genomic space maps	6
My 50 Years with Chemoinformatics	6
Spherical GTM: A New Proposition for Visualization of Chemical Data	6
	6
	6
The macrocycle inhibitor landscape of SLC‐transporter	5
Cover Picture: (Mol. Inf. 10/2025)	5
GDMol: Generative Double‐Masking Self‐Supervised Learning for Molecular Property Prediction	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
A Molecular Representation to Identify Isofunctional Molecules	5