OOIR: Observatory of International Research

Papers

(The TQCC of Molecular Informatics is 4. 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
Fragment‐based deep molecular generation using hierarchical chemical graph representation and multi‐resolution graph variational autoencoder	30
Review of the 8^th autumn school in chemoinformatics	30
A Descriptor Set for Quantitative Structure‐property Relationship Prediction in Biologics	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
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
Cumulative phylogenetic, sequence and structural analysis of Insulin superfamily proteins provide unique structure‐function insights	20
Cover Picture: (Mol. Inf. 6/2022)	19
Cover Picture: (Mol. Inf. 5/2024)	19
	16
Kinematic analysis of kinases and their oncogenic mutations – Kinases and their mutation kinematic analysis	16
	15
	15
Predicting the bandgap and efficiency of perovskite solar cells using machine learning methods	15
Rapid Assessment of Virtually Synthesizable Chemical Structures via Support Vector Machine Models	14

Neural Network Models for Prediction of Biological Activity using Molecular Dynamics Data: A Case of Photoswitchable Peptides	14
Cover Picture: (Mol. Inf. 7/2024)	13
Cover Picture: (Mol. Inf. 4/2025)	12
Cover Picture: (Mol. Inf. 6/2024)	12
Cover Picture: (Mol. Inf. 11/2023)	11
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
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
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
Exploring drug repositioning possibilities of kinase inhibitors via molecular simulation**	9
Cover Picture: (Mol. Inf. 7/2025)	9
	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
A Scaffold‐based Deep Generative Model Considering Molecular Stereochemical Information	8
Cover Picture: (Mol. Inf. 10/2022)	8
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
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
	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
	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
GDMol: Generative Double‐Masking Self‐Supervised Learning for Molecular Property Prediction	5
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
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
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