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 2021-05-01 to 2025-05-01.)

Article	Citations
Cover Picture: (Mol. Inf. 6/2021)	74
Cover Picture: (Mol. Inf. 1/2023)	44
Development of a Novel Pharmacophore Model Guided by the Ensemble of Waters and Small Molecule Fragments Bound to SARS‐CoV‐2 Main Protease	39
Cover Picture: (Mol. Inf. 4/2022)	35
	32
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	30
Development and Evaluation of Peptidomimetic Compounds against SARS‐CoV‐2 Spike Protein: An in silico and in vitro Study	29
Fragment‐based deep molecular generation using hierarchical chemical graph representation and multi‐resolution graph variational autoencoder	26
A Descriptor Set for Quantitative Structure‐property Relationship Prediction in Biologics	22
A community effort in SARS‐CoV‐2 drug discovery	20
Cover Picture: (Mol. Inf. 1/2024)	20
Review of the 8^th autumn school in chemoinformatics	19
Machine Learning Boosted Docking (HASTEN): An Open‐source Tool To Accelerate Structure‐based Virtual Screening Campaigns	18
Technique of Augmenting Molecular Graph Data by Perturbating Hidden Features	18
Predicting the duration of action of β2‐adrenergic receptor agonists: Ligand and structure‐based approaches	18
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	17
Identification of Trovafloxacin, Ozanimod, and Ozenoxacin as Potent c‐Myc G‐Quadruplex Stabilizers to Suppress c‐Myc Transcription and Myeloma Growth	17
Structure‐based Pharmacophore Screening Coupled with QSAR Analysis Identified Potent Natural‐product‐derived IRAK‐4 Inhibitors	16
Cumulative phylogenetic, sequence and structural analysis of Insulin superfamily proteins provide unique structure‐function insights	16
Virtual screening of natural products to enhance melanogenosis	16
Kinematic analysis of kinases and their oncogenic mutations – Kinases and their mutation kinematic analysis	15
Ambit‐SLN: an Open Source Software Library for Processing of Chemical Objects via SLN Linear Notation	14
Predicting the bandgap and efficiency of perovskite solar cells using machine learning methods	14
	14

Cover Picture: (Mol. Inf. 6/2022)	13
Cover Picture: (Mol. Inf. 5/2024)	13
	12
Cover Picture: (Mol. Inf. 11/2023)	11
Chemoinformatic Analysis of Isothiocyanates: Their Impact in Nature and Medicine	11
Natural‐Language Processing (NLP) based feature extraction technique in Deep‐Learning model to predict the Blood‐Brain‐Barrier permeability of molecules	11
Use of tree‐based machine learning methods to screen affinitive peptides based on docking data	11
Cover Picture: (Mol. Inf. 6/2024)	10
Cover Picture: (Mol. Inf. 7/2024)	10
Data‐driven approaches for identifying hyperparameters in multi‐step retrosynthesis	10
Multi‐Task ADME/PK prediction at industrial scale: leveraging large and diverse experimental datasets**	9
Antibacterial Activity Prediction of Plant Secondary Metabolites Based on a Combined Approach of Graph Clustering and Deep Neural Network	9
Cover Picture: (Mol. Inf. 4/2025)	9
In silico Studies on the Interaction between Mpro and PLpro From SARS‐CoV‐2 and Ebselen, its Metabolites and Derivatives	8
Computational Designing and Prediction of ADMET Properties of Four Novel Imidazole‐based Drug Candidates Inhibiting Heme Oxygenase‐1 Causing Cancers	8
Cover Picture: (Mol. Inf. 9/2021)	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: (5/2021)	8
The VEGA web service: multipurpose online tools for molecular modelling and docking analyses	8
KNIME Workflows for Chemoinformatic Characterization of Chemical Databases	8
	7
Cover Picture: (Mol. Inf. 10/2022)	7
A comparison between 2D and 3D descriptors in QSAR modeling based on bio‐active conformations	7
Cover Picture: (Mol. Inf. 12/2023)	7
Exploring drug repositioning possibilities of kinase inhibitors via molecular simulation**	7
	6
Machine Learning for Prediction of Drug Targets in Microbe Associated Cardiovascular Diseases by Incorporating Host‐pathogen Interaction Network Parameters	6
Deimos: A novel automated methodology for optimal grouping. Application to nanoinformatics case studies	6
BIOMX‐DB: A web application for the BIOFACQUIM natural product database	6
A Scaffold‐based Deep Generative Model Considering Molecular Stereochemical Information	6
Cover Picture: (Mol. Inf. 1/2022)	6
Cover Picture: (Mol. Inf. 7/2023)	6
	6
Cover Picture: (Mol. Inf. 10/2024)	6
Distinct binding hotspots for natural and synthetic agonists of FFA4 from in silico approaches**	5
Cover Picture: (Mol. Inf. 8‐9/2023)	5
Network‐Based Approaches for Drug Repositioning	5
	5
Identification of a PD1/PD‐L1 inhibitor by structure‐based pharmacophore modelling, virtual screening, molecular docking and biological evaluation**	5
	5
My 50 Years with Chemoinformatics	5
Machine Learning in Drug Development for Neurological Diseases: A Review of Blood Brain Barrier Permeability Prediction Models	5
	5
PredictingS. aureusantimicrobial resistance with interpretable genomic space maps	5
Generative Adversarial Networks for De Novo Molecular Design	4
A Molecular Representation to Identify Isofunctional Molecules	4
	4
	4
	4
AliNA – a deep learning program for RNA secondary structure prediction	4

Feature importance‐based interpretation of UMAP‐visualized polymer space	4
GDMol: Generative Double‐Masking Self‐Supervised Learning for Molecular Property Prediction	4
Turbo Similarity Searching: Effect of Partial Ranking and Fusion Rules on ChEMBL Database	4
	4