OOIR: Observatory of International Research

Papers

(The median citation count of Molecular Informatics is 1. 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
A community effort in SARS‐CoV‐2 drug discovery	22
Fragment‐based deep molecular generation using hierarchical chemical graph representation and multi‐resolution graph variational autoencoder	22
Review of the 8^th autumn school in chemoinformatics	20
Cover Picture: (Mol. Inf. 1/2024)	20
A Descriptor Set for Quantitative Structure‐property Relationship Prediction in Biologics	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
Structure‐based Pharmacophore Screening Coupled with QSAR Analysis Identified Potent Natural‐product‐derived IRAK‐4 Inhibitors	19
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
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
Cover Picture: (Mol. Inf. 6/2022)	15
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	13

Predicting the bandgap and efficiency of perovskite solar cells using machine learning methods	13
Cover Picture: (Mol. Inf. 5/2024)	13
Chemoinformatic Analysis of Isothiocyanates: Their Impact in Nature and Medicine	12
	12
Cover Picture: (Mol. Inf. 7/2024)	11
Cover Picture: (Mol. Inf. 6/2024)	11
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
Natural‐Language Processing (NLP) based feature extraction technique in Deep‐Learning model to predict the Blood‐Brain‐Barrier permeability of molecules	10
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
Cover Picture: (Mol. Inf. 9/2021)	9
Data‐driven approaches for identifying hyperparameters in multi‐step retrosynthesis	9
	8
KNIME Workflows for Chemoinformatic Characterization of Chemical Databases	8
Exploring drug repositioning possibilities of kinase inhibitors via molecular simulation**	8
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
	7
A Scaffold‐based Deep Generative Model Considering Molecular Stereochemical Information	7
Cover Picture: (Mol. Inf. 12/2023)	7
Cover Picture: (Mol. Inf. 7/2023)	7
Cover Picture: (Mol. Inf. 10/2022)	7
	7
	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
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
My 50 Years with Chemoinformatics	5
Network‐Based Approaches for Drug Repositioning	5
	5
	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
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
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
Quasi‐supervised Strategies for Compound‐protein Interaction Prediction	3
Experimentally Validated Novel Factor XIIa Inhibitors Identified by Docking and Quantum Chemical Post‐processing	3
The macrocycle inhibitor landscape of SLC‐transporter	3
Identifying Chirality in Line Drawings of Molecules Using Imbalanced Dataset Sampler for a Multilabel Classification Task	3
An in silico investigation of Kv2.1 potassium channel: Model building and inhibitors binding sites analysis**	3
Cover Picture: (Mol. Inf. 7/2021)	3
Computer‐aided design of muscarinic acetylcholine receptor M3 inhibitors: Promising compounds among trifluoromethyl containing hexahydropyrimidinones/thiones	3
Consensus Virtual Screening Protocol Towards the Identification of Small Molecules Interacting with the Colchicine Binding Site of the Tubulin‐microtubule System	3
Integrated workflow for the identification of new GABA_AR positive allosteric modulators based on the in silico screening with further in vitro validation. Case study using Ena	3
	3
Exploring activity landscapes with extended similarity: is Tanimoto enough?	3
Cover Picture: (Mol. Inf. 2/2023)	3
A machine learning strategy with clustering under sampling of majority instances for predicting drug target interactions**	3
Cover Picture: (Mol. Inf. 12/2021)	3
The Chemical Space Spanned by Manually Curated Datasets of Natural and Synthetic Compounds with Activities against SARS‐CoV‐2	3
QSPR Modelling of the Solubility of Drug and Drug‐like Compounds in Supercritical Carbon Dioxide	3
	3
Cover Picture: (Mol. Inf. 5‐6/2025)	3
Molecular Energies Derived from Deep Learning: Application to the Prediction of Formation Enthalpies Up to High Energy Compounds	3
	3
Quantum‐based Modeling of Protein‐ligand Interaction: The Complex of RutA with Uracil and Molecular Oxygen	3
GUIDEMOL: A Python graphical user interface for molecular descriptors based on RDKit	3
MAYA (Multiple ActivitY Analyzer): An Open Access Tool to Explore Structure‐Multiple Activity Relationships in the Chemical Universe	3
	3
Towards an Enrichment Optimization Algorithm (EOA)‐based Target Specific Docking Functions for Virtual Screening	2
Cell‐penetrating peptides predictors: A comparative analysis of methods and datasets	2
	2
PrepFlow: A Toolkit for Chemical Library Preparation and Management for Virtual Screening	2
Automated detection of toxicophores and prediction of mutagenicity using PMCSFG algorithm	2
Novel Inhibitors of androgen receptor's DNA binding domain identified using an ultra‐large virtual screening	2
	2
Discovery of Potent and Isoform‐selective Histone Deacetylase Inhibitors Using Structure‐based Virtual Screening and Biological Evaluation	2
Cover Picture: (Mol. Inf. 11/2021)	2
Prediction of the Chemical Context for Buchwald‐Hartwig Coupling Reactions	2
Data Mining Meets Machine Learning: A Novel ANN‐based Multi‐body Interaction Docking Scoring Function (MBI‐score) Based on Utilizing Frequent Geometric and Chemical Patterns of Interfacial Atoms in Na	2
Pharmacophore Modeling of Targets Infested with Activity CliffsviaMolecular Dynamics Simulation Coupled with QSAR and Comparison with other Pharmacophore Generation Methods: KDR as Case Study	2
Protein Binding Site Representation in Latent Space	2
NP Navigator: A New Look at the Natural Product Chemical Space	2
Exploring the Gallic and Cinnamic Acids Chimeric Derivatives as Anticancer Agents over HeLa Cell Line: An in silico and in vitro Study	2
In silico prediction of drug‐induced liver injury with a complementary integration strategy based on hybrid representation	2
Ultra‐Large Virtual Screening: Definition, Recent Advances, and Challenges in Drug Design	2
Challenging Reverse Screening: A Benchmark Study for Comprehensive Evaluation	2
Identification of 1,2,4‐Triazolylthioethanone Scaffold for the Design of New Acetylcholinesterase Inhibitors	2
Extended Activity Cliffs‐Driven Approaches on Data Splitting for the Study of Bioactivity Machine Learning Predictions	2
Molecular Odor Prediction Using Olfactory Receptor Information	2
Cover Picture: (Mol. Inf. 6/2023)	2
Chemography‐guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst	1
Phenothiazine‐based virtual screening, molecular docking, and molecular dynamics of new trypanothione reductase inhibitors of Trypanosoma cruzi	1
CoLiNN: A Tool for Fast Chemical Space Visualization of Combinatorial Libraries Without Enumeration	1
Cover Picture: (Mol. Inf. 9/2022)	1
Gas‐to‐ionic liquid partition: QSPR modeling and mechanistic interpretation	1
	1
Entropy‐based lamarckian quantum‐behaved particle swarm optimization for flexible ligand docking	1
HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra‐large chemical libraries	1
Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces	1
Kinetic solubility: Experimental and machine‐learning modeling perspectives	1
	1
Prediction of adverse drug reactions due to genetic predisposition using deep neural networks	1
Drug Repurposing for Newly Emerged Diseases via Network‐based Inference on a Gene‐disease‐drug Network	1
	1
From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization	1
Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets	1
Active learning approaches in molecule pKi prediction	1
Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors**	1
Cover Picture: (Mol. Inf. 2/2022)	1
	1
Investigation of the Potential of Bile Acid Methyl Esters as Inhibitors of Aldo‐keto Reductase 1C2: Insight from Molecular Docking, Virtual Screening, Experimental Assays and Molecular Dynamics	1
	1
Navigating pharmacophore space to identify activity discontinuities: A case study with BCR‐ABL	1