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 2020-04-01 to 2024-04-01.)

Article	Citations
Cheminformatics in Natural Product‐based Drug Discovery	76
In silico Drug Repurposing for COVID‐19: Targeting SARS‐CoV‐2 Proteins through Docking and Consensus Ranking	75
An AI‐based Prediction Model for Drug‐drug Interactions in Osteoporosis and Paget's Diseases from SMILES	59
QSAR Modeling of SARS‐CoV M^pro Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS‐CoV‐2	52
Applications of the Pharmacophore Concept in Natural Product inspired Drug Design	40
In silico Studies on the Interaction between Mpro and PLpro From SARS‐CoV‐2 and Ebselen, its Metabolites and Derivatives	33
Pharmacoinformatic Investigation of Medicinal Plants from East Africa	26
A Computational Approach to Identify Potential Novel Inhibitors against the Coronavirus SARS‐CoV‐2	26
BANΔIT: B’‐Factor Analysis for Drug Design and Structural Biology	22
A Fragment Library of Natural Products and its Comparative Chemoinformatic Characterization	22
In Silico Targeting Human Multidrug Transporter ABCG2 in Breast Cancer: Database Screening, Molecular Docking, and Molecular Dynamics Study	20
Atom‐to‐atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies	19
ADMET Predictability at Boehringer Ingelheim: State‐of‐the‐Art, and Do Bigger Datasets or Algorithms Make a Difference?	18
Chemical Multiverse: An Expanded View of Chemical Space	17
HDAC3i‐Finder: A Machine Learning‐based Computational Tool to Screen for HDAC3 Inhibitors	16
Reaction Data Curation I: Chemical Structures and Transformations Standardization	16
Antihypoxic Action of Panax Japonicus, Tribulus Terrestris and Dioscorea Deltoidea Cell Cultures: In Silico and Animal Studies	15
Speed vs Accuracy: Effect on Ligand Pose Accuracy of Varying Box Size and Exhaustiveness in AutoDock Vina	15
Embedding of Molecular Structure Using Molecular Hypergraph Variational Autoencoder with Metric Learning	14
NP Navigator: A New Look at the Natural Product Chemical Space	14
Differential Consistency Analysis: Which Similarity Measures can be Applied in Drug Discovery?	13
Targeting Mycobacterium Tuberculosis Enoyl‐Acyl Carrier Protein Reductase Using Computational Tools for Identification of Potential Inhibitor and their Biological Activity	13
A machine learning q‐RASPR approach for efficient predictions of the specific surface area of perovskites**	13
Estimation of Ionic Liquids Toxicity against Leukemia Rat Cell Line IPC‐81 based on the Empirical‐like Models using Intuitive and Explainable Fingerprint Descriptors	13
Chemoinformatics and Machine Learning Approaches for Identifying Antiviral Compounds	12

Targeting SARS‐CoV‐2 Spike Protein/ACE2 Protein‐Protein Interactions: a Computational Study	12
Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets	11
A Descriptor Set for Quantitative Structure‐property Relationship Prediction in Biologics	11
The Influence of Structural Patterns on Acute Aquatic Toxicity of Organic Compounds	11
A Chemographic Audit of anti‐Coronavirus Structure‐activity Information from Public Databases (ChEMBL)	11
Insights on 3D Structures of Potential Drug‐targeting Proteins of SARS‐CoV‐2: Application of Cavity Search and Molecular Docking	11
Generative Adversarial Networks for De Novo Molecular Design	11
ChemBoost: A Chemical Language Based Approach for Protein – Ligand Binding Affinity Prediction	10
Privileged Scaffold Analysis of Natural Products with Deep Learning‐based Indication Prediction Model	10
Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces	10
Multi‐targeted Drug Repurposing Approach for Breast Cancer via Integrated Functional Network Analysis	9
Exploration of the Chemical Space of DNA‐encoded Libraries	9
Generative Adversarial Networks (GANs) Based Synthetic Sampling for Predictive Modeling	9
Using the Semiempirical Quantum Mechanics in Improving the Molecular Docking: A Case Study with CDK2	9
ET‐score: Improving Protein‐ligand Binding Affinity Prediction Based on Distance‐weighted Interatomic Contact Features Using Extremely Randomized Trees Algorithm	9
Prediction of Reaction Yield for Buchwald‐Hartwig Cross‐coupling Reactions Using Deep Learning	9
Network‐Based Approaches for Drug Repositioning	8
The Relevance of Goodness‐of‐fit, Robustness and Prediction Validation Categories of OECD‐QSAR Principles with Respect to Sample Size and Model Type	8
DeepBBBP: High Accuracy Blood‐brain‐barrier Permeability Prediction with a Mixed Deep Learning Model	8
D‐Peptide Builder: A Web Service to Enumerate, Analyze, and Visualize the Chemical Space of Combinatorial Peptide Libraries	8
The SAR Matrix Method and an Artificially Intelligent Variant for the Identification and Structural Organization of Analog Series, SAR Analysis, and Compound Design	8
Multiple Conformer Descriptors for QSAR Modeling	8
SMARTS.plus – A Toolbox for Chemical Pattern Design	8
Machine Learning for Prediction of Drug Targets in Microbe Associated Cardiovascular Diseases by Incorporating Host‐pathogen Interaction Network Parameters	7
Virtual Screening and Design with Machine Intelligence Applied to Pim‐1 Kinase Inhibitors	7
An Integrative in silico Drug Repurposing Approach for Identification of Potential Inhibitors of SARS‐CoV‐2 Main Protease	7
Screening of Clinically Approved and Investigation Drugs as Potential Inhibitors of SARS‐CoV‐2: A Combinedin silicoandin vitroStudy	7
Machine Learning Boosted Docking (HASTEN): An Open‐source Tool To Accelerate Structure‐based Virtual Screening Campaigns	7
Locally Optimizable Joint Embedding Framework to Design Nitrogen‐rich Molecules that are Similar but Improved	7
Ligand‐based Activity Cliff Prediction Models with Applicability Domain	7
QSPR Modelling of the Solubility of Drug and Drug‐like Compounds in Supercritical Carbon Dioxide	6
RENATE: A Pseudo‐retrosynthetic Tool for Synthetically Accessible de novo Design	6
Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction	6
Chemical Reactivity Prediction: Current Methods and Different Application Areas	6
Molecular Informatics in Natural Products Research	6
MFPS_CNN: Multi‐filter Pattern Scanning from Position‐specific Scoring Matrix with Convolutional Neural Network for Efficient Prediction of Ion Transporters	5
MolPredictX: Online Biological Activity Predictions by Machine Learning Models	5
Pharmacophore‐guided Virtual Screening to Identify New β₃‐adrenergic Receptor Agonists	5
Advances in Computational Polypharmacology	5
Overlap of On‐demand Ultra‐large Combinatorial Spaces with On‐the‐shelf Drug‐like Libraries	5
PrepFlow: A Toolkit for Chemical Library Preparation and Management for Virtual Screening	5
Chemometric Modelling of Heat Release Capacity, Total Heat Release and Char Formation of Polymers to Assess Their Flammability Characteristics	5
Two‐ and Three‐dimensional Quantitative Structure‐activity Relationship Models Based on Conformer Structures	5
Exploring the Gallic and Cinnamic Acids Chimeric Derivatives as Anticancer Agents over HeLa Cell Line: An in silico and in vitro Study	5
Machine Learning Methods to Predict the Terrestrial and Marine Origin of Natural Products	5
Evaluation of Molecular Fingerprints for Determining Dye Aggregation on Semiconductor Surfaces	5
New QSPRs for Liquid Heat Capacity	4
Chemoinformatic Analysis of Isothiocyanates: Their Impact in Nature and Medicine	4
Consistent Cell‐selective Analog Series as Constellation Luminaries in Chemical Space	4
QSPR Modeling of Liquid‐liquid Equilibria in Two‐phase Systems of Water and Ionic Liquid	4

MetaPASS: A Web Application for Analyzing the Biological Activity Spectrum of Organic Compounds Taking into Account their Biotransformation	4
Drug‐target‐ADR Network and Possible Implications of Structural Variants in Adverse Events	4
Drug Repurposing for Newly Emerged Diseases via Network‐based Inference on a Gene‐disease‐drug Network	4
Computational Designing and Prediction of ADMET Properties of Four Novel Imidazole‐based Drug Candidates Inhibiting Heme Oxygenase‐1 Causing Cancers	4
Ligand‐based Discovery of Novel Small Molecule Inhibitors of RON Receptor Tyrosine Kinase	4
Using Language Representation Learning Approach to Efficiently Identify Protein Complex Categories in Electron Transport Chain	4
Identification of Trovafloxacin, Ozanimod, and Ozenoxacin as Potent c‐Myc G‐Quadruplex Stabilizers to Suppress c‐Myc Transcription and Myeloma Growth	4
Prediction of the Chemical Context for Buchwald‐Hartwig Coupling Reactions	4
Prediction of Promiscuity Cliffs Using Machine Learning	4
Dynamic Classification for Materials‐Informatics: Mining the Solar Cell Space	4
ACE2‐Variants Indicate Potential SARS‐CoV‐2‐Susceptibility in Animals: A Molecular Dynamics Study	4
Parallel Generative Topographic Mapping: An Efficient Approach for Big Data Handling	4
Molecular Energies Derived from Deep Learning: Application to the Prediction of Formation Enthalpies Up to High Energy Compounds	4
CompoundDB4j: Integrated Drug Resource of Heterogeneous Chemical Databases	4
Pharmacophore Modeling of Targets Infested with Activity Cliffs via Molecular Dynamics Simulation Coupled with QSAR and Comparison with other Pharmacophore Generation Methods: KDR as Case Study	4
MGRNN: Structure Generation of Molecules Based on Graph Recurrent Neural Networks	4
Drug Re‐positioning Studies for Novel HIV‐1 Inhibitors Using Binary QSAR Models and Multi‐target‐driven In Silico Studies	4
Critical Assessment of State‐of‐the‐Art Ligand‐Based Virtual Screening Methods	4
Peptidomimetics in Silico	4
Deimos: A novel automated methodology for optimal grouping. Application to nanoinformatics case studies	3
Computer‐aided Evaluation of Polyvalent Medications’ Pharmacological Potential. Multiphytoadaptogen as a Case Study	3
Exploring activity landscapes with extended similarity: is Tanimoto enough?	3
Discovery of Potent and Isoform‐selective Histone Deacetylase Inhibitors Using Structure‐based Virtual Screening and Biological Evaluation	3
Identification of a PD1/PD‐L1 inhibitor by structure‐based pharmacophore modelling, virtual screening, molecular docking and biological evaluation**	3
Virtual Screening Inhibitors of Ubiquitin‐specific Protease 7 Combining Pharmacophore Modeling and Molecular Docking	3
Inhibitor Assessment against the LpxC Enzyme of Antibiotic‐resistant Acinetobacter baumannii Using Virtual Screening, Dynamics Simulation, and in vitro Assays	3
From SAR Diagnostics to Compound Design: Development Chronology of the Compound Optimization Monitor (COMO) Method	3
Prediction of the Partition Coefficient between Adipose Tissue and Blood for Environmental Chemicals: From Single QSAR Models to an Integrated Approach	3
Block‐wise Exploration of Molecular Descriptors with Multi‐block Orthogonal Component Analysis (MOCA)	3
Overproduce and select, or determine optimal molecular descriptor subset via configuration space optimization? Application to the prediction of ecotoxicological endpoints	3
Experimentally Validated Novel Factor XIIa Inhibitors Identified by Docking and Quantum Chemical Post‐processing	3
Discovery of Inhibitors for Mycobacterium Tuberculosis Peptide Deformylase Based on Virtual Screening in Silico	3
Translating from Proteins to Ribonucleic Acids for Ligand‐binding Site Detection	3
Design, Bio‐evaluation and Molecular Dynamics Simulation of Novel GSK‐3β Inhibitors	2
Chemoinformatics for the Safety of Energetic and Reactive Materials at Ineris	2
Structural Fractal Analysis of the Active Site of Acetylcholinesterase in Complexes with Huperzine A, Galantamine, and Donepezil	2
sensaas: Shape‐based Alignment by Registration of Colored Point‐based Surfaces	2
GB‐score: Minimally designed machine learning scoring function based on distance‐weighted interatomic contact features	2
Improvement of the Structure Generator DAECS with Respect to Structural Diversity	2
Discovery of natural‐derived M^pro inhibitors as therapeutic candidates for COVID‐19: Structure‐based pharmacophore screening combined with QSAR analysis	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
A Dataset of Computational Reaction Barriers for the Claisen Rearrangement: Chemical and Numerical Analysis	2
Consensus Virtual Screening Protocol Towards the Identification of Small Molecules Interacting with the Colchicine Binding Site of the Tubulin‐microtubule System	2
A comparison between 2D and 3D descriptors in QSAR modeling based on bio‐active conformations	2
Artificial neural network models driven novel virtual screening workflow for the identification and biological evaluation of BACE1 inhibitors	2
In Silico Analysis of FDA Drugs as P2X4 Modulators for the Treatment of Alcohol Use Disorder	2
Development of a Novel Pharmacophore Model Guided by the Ensemble of Waters and Small Molecule Fragments Bound to SARS‐CoV‐2 Main Protease	2
Visualization and Analysis of the REACH‐chemical Space with Generative Topographic Mapping	2
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	2
Compression of molecular fingerprints with autoencoder networks	2
Quasi‐supervised Strategies for Compound‐protein Interaction Prediction	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
Feature importance‐based interpretation of UMAP‐visualized polymer space	1
Dynamic‐shared Pharmacophore Approach as Tool to Design New Allosteric PRC2 Inhibitors, Targeting EED Binding Pocket	1
Technique of Augmenting Molecular Graph Data by Perturbating Hidden Features	1
Challenging Reverse Screening: A Benchmark Study for Comprehensive Evaluation	1
De novo drug design based on patient gene expression profiles via deep learning	1
Augmenting bioactivity by docking‐generated multiple ligand poses to enhance machine learning and pharmacophore modelling: discovery of new TTK inhibitors as case study	1
French dispatch: GTM‐based analysis of the Chimiothèque Nationale Chemical Space	1
Machine Learning to Predict Homolytic Dissociation Energies of C−H Bonds: Calibration of DFT‐based Models with Experimental Data	1
Exploring isofunctional molecules: Design of a benchmark and evaluation of prediction performance	1
Comparison of deep learning models with simple method to assess the problem of antimicrobial peptides prediction	1
Discovery of a Novel Antimicrobial Agent by the Virtual Screening of a Library of Small Molecules	1
Effect of Learning Dataset for Identification of Active Molecules: A Case Study of Integrin αIIbβ3 Inhibitors	1
A community effort in SARS‐CoV‐2 drug discovery	1
An in silico investigation of Kv2.1 potassium channel: Model building and inhibitors binding sites analysis**	1
Metabolovigilance: Associating Drug Metabolites with Adverse Drug Reactions	1
Absorption matters: A closer look at popular oral bioavailability rules for drug approvals	1
Antibacterial Activity Prediction of Plant Secondary Metabolites Based on a Combined Approach of Graph Clustering and Deep Neural Network	1
Novel Inhibitors of androgen receptor's DNA binding domain identified using an ultra‐large virtual screening	1
PyRod Enables Rational Homology Model‐based Virtual Screening Against MCHR1	1
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	1
Structure‐based Pharmacophore Screening Coupled with QSAR Analysis Identified Potent Natural‐product‐derived IRAK‐4 Inhibitors	1
Computer‐aided design of muscarinic acetylcholine receptor M3 inhibitors: Promising compounds among trifluoromethyl containing hexahydropyrimidinones/thiones	1
Highly Accurate Filters to Flag Frequent Hitters in AlphaScreen Assays by Suggesting their Mechanism	1