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 2021-07-01 to 2025-07-01.)

Article	Citations
Cover Picture: (Mol. Inf. 1/2023)	76
Development of a Novel Pharmacophore Model Guided by the Ensemble of Waters and Small Molecule Fragments Bound to SARS‐CoV‐2 Main Protease	47
Cover Picture: (Mol. Inf. 4/2022)	43
	36
Application of Molecular Docking, Homology Modeling, and Chemometric Approaches to Neonicotinoid Toxicity against Aphis craccivora	36
Development and Evaluation of Peptidomimetic Compounds against SARS‐CoV‐2 Spike Protein: An in silico and in vitro Study	34
A Descriptor Set for Quantitative Structure‐property Relationship Prediction in Biologics	29
Fragment‐based deep molecular generation using hierarchical chemical graph representation and multi‐resolution graph variational autoencoder	26
A community effort in SARS‐CoV‐2 drug discovery	24
Chemical Reactivity Prediction: Current Methods and Different Application Areas	23
Review of the 8^th autumn school in chemoinformatics	22
Cover Picture: (Mol. Inf. 1/2024)	22
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	21
Identification of Trovafloxacin, Ozanimod, and Ozenoxacin as Potent c‐Myc G‐Quadruplex Stabilizers to Suppress c‐Myc Transcription and Myeloma Growth	20
Structure‐based Pharmacophore Screening Coupled with QSAR Analysis Identified Potent Natural‐product‐derived IRAK‐4 Inhibitors	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	19
Virtual screening of natural products to enhance melanogenosis	18
Predicting the duration of action of β2‐adrenergic receptor agonists: Ligand and structure‐based approaches	17
	17
Kinematic analysis of kinases and their oncogenic mutations – Kinases and their mutation kinematic analysis	15
Cover Picture: (Mol. Inf. 6/2022)	15
Ambit‐SLN: an Open Source Software Library for Processing of Chemical Objects via SLN Linear Notation	14
Cover Picture: (Mol. Inf. 5/2024)	14
Drug Search and Design Considering Cell Specificity of Chemically Induced Gene Expression Profiles for Disease‐Associated Tissues	13

	13
Cover Picture: (Mol. Inf. 11/2023)	12
Predicting the bandgap and efficiency of perovskite solar cells using machine learning methods	12
Chemoinformatic Analysis of Isothiocyanates: Their Impact in Nature and Medicine	12
	12
Antibacterial Activity Prediction of Plant Secondary Metabolites Based on a Combined Approach of Graph Clustering and Deep Neural Network	11
Cover Picture: (Mol. Inf. 6/2024)	11
Cover Picture: (Mol. Inf. 7/2024)	11
Multi‐Task ADME/PK prediction at industrial scale: leveraging large and diverse experimental datasets**	10
Cover Picture: (Mol. Inf. 4/2025)	10
Natural‐Language Processing (NLP) based feature extraction technique in Deep‐Learning model to predict the Blood‐Brain‐Barrier permeability of molecules	10
Cover Picture: (Mol. Inf. 9/2021)	9
Data‐driven approaches for identifying hyperparameters in multi‐step retrosynthesis	9
The VEGA web service: multipurpose online tools for molecular modelling and docking analyses	9
Use of tree‐based machine learning methods to screen affinitive peptides based on docking data	9
KNIME Workflows for Chemoinformatic Characterization of Chemical Databases	8
	8
Cover Picture: (Mol. Inf. 7/2025)	8
Exploring drug repositioning possibilities of kinase inhibitors via molecular simulation**	8
Computational Designing and Prediction of ADMET Properties of Four Novel Imidazole‐based Drug Candidates Inhibiting Heme Oxygenase‐1 Causing Cancers	8
A comparison between 2D and 3D descriptors in QSAR modeling based on bio‐active conformations	8
Discovery of a pocket network on the domain 5 of the TrkB receptor – A potential new target in the quest for the new ligands	8
Cover Picture: (Mol. Inf. 12/2023)	8
Cover Picture: (Mol. Inf. 10/2022)	7
A Scaffold‐based Deep Generative Model Considering Molecular Stereochemical Information	7
Cover Picture: (Mol. Inf. 7/2023)	7
	7
	7
Identification of a PD1/PD‐L1 inhibitor by structure‐based pharmacophore modelling, virtual screening, molecular docking and biological evaluation**	6
Cover Picture: (Mol. Inf. 10/2024)	6
Machine Learning for Prediction of Drug Targets in Microbe Associated Cardiovascular Diseases by Incorporating Host‐pathogen Interaction Network Parameters	6
Distinct binding hotspots for natural and synthetic agonists of FFA4 from in silico approaches**	6
Cover Picture: (Mol. Inf. 1/2022)	6
BIOMX‐DB: A web application for the BIOFACQUIM natural product database	6
Cover Picture: (Mol. Inf. 8‐9/2023)	6
Machine Learning in Drug Development for Neurological Diseases: A Review of Blood Brain Barrier Permeability Prediction Models	6
In Silico Identification of Novel and Potent Inhibitors Against Mutant BRAF (V600E), MD Simulations, Free Energy Calculations, and Experimental Determination of Binding Affinity	6
Deimos: A novel automated methodology for optimal grouping. Application to nanoinformatics case studies	6
	5
Spherical GTM: A New Proposition for Visualization of Chemical Data	5
Turbo Similarity Searching: Effect of Partial Ranking and Fusion Rules on ChEMBL Database	5
	5
	5
Network‐Based Approaches for Drug Repositioning	5
PredictingS. aureusantimicrobial resistance with interpretable genomic space maps	5
My 50 Years with Chemoinformatics	5
	5
Cover Picture: (Mol. Inf. 5/2022)	4
Targeting of essential mycobacterial replication enzyme DnaG primase revealed Mitoxantrone and Vapreotide as novel mycobacterial growth inhibitors**	4
GDMol: Generative Double‐Masking Self‐Supervised Learning for Molecular Property Prediction	4

Feature importance‐based interpretation of UMAP‐visualized polymer space	4
	4
Cover Picture: (Mol. Inf. 5/2023)	4
Generative Adversarial Networks for De Novo Molecular Design	4
	4
Modeling Carbon Basicity	4
AliNA – a deep learning program for RNA secondary structure prediction	4
A Molecular Representation to Identify Isofunctional Molecules	4