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 2021-06-01 to 2025-06-01.)

Article	Citations
Cover Picture: (Mol. Inf. 6/2021)	75
Cover Picture: (Mol. Inf. 1/2023)	46
Development of a Novel Pharmacophore Model Guided by the Ensemble of Waters and Small Molecule Fragments Bound to SARS‐CoV‐2 Main Protease	40
Cover Picture: (Mol. Inf. 4/2022)	35
	33
Chemical Reactivity Prediction: Current Methods and Different Application Areas	32
Application of Molecular Docking, Homology Modeling, and Chemometric Approaches to Neonicotinoid Toxicity against Aphis craccivora	29
Development and Evaluation of Peptidomimetic Compounds against SARS‐CoV‐2 Spike Protein: An in silico and in vitro Study	26
Fragment‐based deep molecular generation using hierarchical chemical graph representation and multi‐resolution graph variational autoencoder	22
A community effort in SARS‐CoV‐2 drug discovery	22
A Descriptor Set for Quantitative Structure‐property Relationship Prediction in Biologics	20
Review of the 8^th autumn school in chemoinformatics	20
Cover Picture: (Mol. Inf. 1/2024)	20
Technique of Augmenting Molecular Graph Data by Perturbating Hidden Features	19
Virtual screening of natural products to enhance melanogenosis	19
Cumulative phylogenetic, sequence and structural analysis of Insulin superfamily proteins provide unique structure‐function insights	19
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
Structure‐based Pharmacophore Screening Coupled with QSAR Analysis Identified Potent Natural‐product‐derived IRAK‐4 Inhibitors	19
Machine Learning Boosted Docking (HASTEN): An Open‐source Tool To Accelerate Structure‐based Virtual Screening Campaigns	18
Identification of Trovafloxacin, Ozanimod, and Ozenoxacin as Potent c‐Myc G‐Quadruplex Stabilizers to Suppress c‐Myc Transcription and Myeloma Growth	18
Predicting the duration of action of β2‐adrenergic receptor agonists: Ligand and structure‐based approaches	17
	16
Kinematic analysis of kinases and their oncogenic mutations – Kinases and their mutation kinematic analysis	15
Cover Picture: (Mol. Inf. 6/2022)	15
Predicting the bandgap and efficiency of perovskite solar cells using machine learning methods	13

Cover Picture: (Mol. Inf. 5/2024)	13
Ambit‐SLN: an Open Source Software Library for Processing of Chemical Objects via SLN Linear Notation	13
Chemoinformatic Analysis of Isothiocyanates: Their Impact in Nature and Medicine	12
	12
Cover Picture: (Mol. Inf. 11/2023)	11
Antibacterial Activity Prediction of Plant Secondary Metabolites Based on a Combined Approach of Graph Clustering and Deep Neural Network	11
Cover Picture: (Mol. Inf. 7/2024)	11
Cover Picture: (Mol. Inf. 6/2024)	11
Multi‐Task ADME/PK prediction at industrial scale: leveraging large and diverse experimental datasets**	10
Use of tree‐based machine learning methods to screen affinitive peptides based on docking data	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
Data‐driven approaches for identifying hyperparameters in multi‐step retrosynthesis	9
Cover Picture: (Mol. Inf. 9/2021)	9
A comparison between 2D and 3D descriptors in QSAR modeling based on bio‐active conformations	8
Computational Designing and Prediction of ADMET Properties of Four Novel Imidazole‐based Drug Candidates Inhibiting Heme Oxygenase‐1 Causing Cancers	8
The VEGA web service: multipurpose online tools for molecular modelling and docking analyses	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
	8
KNIME Workflows for Chemoinformatic Characterization of Chemical Databases	8
Exploring drug repositioning possibilities of kinase inhibitors via molecular simulation**	8
Cover Picture: (Mol. Inf. 12/2023)	7
Cover Picture: (Mol. Inf. 7/2023)	7
Cover Picture: (Mol. Inf. 10/2022)	7
	7
	7
A Scaffold‐based Deep Generative Model Considering Molecular Stereochemical Information	7
Cover Picture: (Mol. Inf. 8‐9/2023)	6
Identification of a PD1/PD‐L1 inhibitor by structure‐based pharmacophore modelling, virtual screening, molecular docking and biological evaluation**	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. 10/2024)	6
BIOMX‐DB: A web application for the BIOFACQUIM natural product database	6
	6
Machine Learning in Drug Development for Neurological Diseases: A Review of Blood Brain Barrier Permeability Prediction Models	6
Cover Picture: (Mol. Inf. 1/2022)	6
Deimos: A novel automated methodology for optimal grouping. Application to nanoinformatics case studies	6
	5
PredictingS. aureusantimicrobial resistance with interpretable genomic space maps	5
Turbo Similarity Searching: Effect of Partial Ranking and Fusion Rules on ChEMBL Database	5
	5
GDMol: Generative Double‐Masking Self‐Supervised Learning for Molecular Property Prediction	5
	5
My 50 Years with Chemoinformatics	5
Network‐Based Approaches for Drug Repositioning	5
	5
Chemoinformatic regression methods and their applicability domain	4
	4
Generative Adversarial Networks for De Novo Molecular Design	4
Cover Picture: (Mol. Inf. 5/2022)	4

	4
AliNA – a deep learning program for RNA secondary structure prediction	4
Cover Picture: (Mol. Inf. 5/2023)	4
Targeting of essential mycobacterial replication enzyme DnaG primase revealed Mitoxantrone and Vapreotide as novel mycobacterial growth inhibitors**	4
A Molecular Representation to Identify Isofunctional Molecules	4
Feature importance‐based interpretation of UMAP‐visualized polymer space	4
Modeling Carbon Basicity	4