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 2020-11-01 to 2024-11-01.)

Article	Citations
An AI‐based Prediction Model for Drug‐drug Interactions in Osteoporosis and Paget's Diseases from SMILES	62
In silico Studies on the Interaction between Mpro and PLpro From SARS‐CoV‐2 and Ebselen, its Metabolites and Derivatives	34
Chemical Multiverse: An Expanded View of Chemical Space	26
ADMET Predictability at Boehringer Ingelheim: State‐of‐the‐Art, and Do Bigger Datasets or Algorithms Make a Difference?	26
Atom‐to‐atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies	26
Speed vs Accuracy: Effect on Ligand Pose Accuracy of Varying Box Size and Exhaustiveness in AutoDock Vina	24
In Silico Targeting Human Multidrug Transporter ABCG2 in Breast Cancer: Database Screening, Molecular Docking, and Molecular Dynamics Study	21
HDAC3i‐Finder: A Machine Learning‐based Computational Tool to Screen for HDAC3 Inhibitors	21
A machine learning q‐RASPR approach for efficient predictions of the specific surface area of perovskites**	20
Differential Consistency Analysis: Which Similarity Measures can be Applied in Drug Discovery?	19
Reaction Data Curation I: Chemical Structures and Transformations Standardization	19
A Descriptor Set for Quantitative Structure‐property Relationship Prediction in Biologics	17
Targeting Mycobacterium Tuberculosis Enoyl‐Acyl Carrier Protein Reductase Using Computational Tools for Identification of Potential Inhibitor and their Biological Activity	16
Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets	16
Embedding of Molecular Structure Using Molecular Hypergraph Variational Autoencoder with Metric Learning	15
Generative Adversarial Networks for De Novo Molecular Design	14
Targeting SARS‐CoV‐2 Spike Protein/ACE2 Protein‐Protein Interactions: a Computational Study	14
NP Navigator: A New Look at the Natural Product Chemical Space	14
Chemoinformatics and Machine Learning Approaches for Identifying Antiviral Compounds	13
Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces	13
Multi‐targeted Drug Repurposing Approach for Breast Cancer via Integrated Functional Network Analysis	13
DeepBBBP: High Accuracy Blood‐brain‐barrier Permeability Prediction with a Mixed Deep Learning Model	12
QSPR Modelling of the Solubility of Drug and Drug‐like Compounds in Supercritical Carbon Dioxide	11
Prediction of Reaction Yield for Buchwald‐Hartwig Cross‐coupling Reactions Using Deep Learning	11
Exploration of the Chemical Space of DNA‐encoded Libraries	11

ET‐score: Improving Protein‐ligand Binding Affinity Prediction Based on Distance‐weighted Interatomic Contact Features Using Extremely Randomized Trees Algorithm	10
ChemBoost: A Chemical Language Based Approach for Protein – Ligand Binding Affinity Prediction	10
The Relevance of Goodness‐of‐fit, Robustness and Prediction Validation Categories of OECD‐QSAR Principles with Respect to Sample Size and Model Type	10
Machine Learning for Prediction of Drug Targets in Microbe Associated Cardiovascular Diseases by Incorporating Host‐pathogen Interaction Network Parameters	9
Network‐Based Approaches for Drug Repositioning	9
Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction	9
Machine Learning Boosted Docking (HASTEN): An Open‐source Tool To Accelerate Structure‐based Virtual Screening Campaigns	9
Multiple Conformer Descriptors for QSAR Modeling	9
Chemical Reactivity Prediction: Current Methods and Different Application Areas	9
A comparison between 2D and 3D descriptors in QSAR modeling based on bio‐active conformations	8
Exploring activity landscapes with extended similarity: is Tanimoto enough?	8
Locally Optimizable Joint Embedding Framework to Design Nitrogen‐rich Molecules that are Similar but Improved	8
Screening of Clinically Approved and Investigation Drugs as Potential Inhibitors of SARS‐CoV‐2: A Combinedin silicoandin vitroStudy	7
RENATE: A Pseudo‐retrosynthetic Tool for Synthetically Accessible de novo Design	7
Advances in Computational Polypharmacology	7
Overlap of On‐demand Ultra‐large Combinatorial Spaces with On‐the‐shelf Drug‐like Libraries	7
An Integrative in silico Drug Repurposing Approach for Identification of Potential Inhibitors of SARS‐CoV‐2 Main Protease	7
HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra‐large chemical libraries	7
MolPredictX: Online Biological Activity Predictions by Machine Learning Models	7
MFPS_CNN: Multi‐filter Pattern Scanning from Position‐specific Scoring Matrix with Convolutional Neural Network for Efficient Prediction of Ion Transporters	6
MGRNN: Structure Generation of Molecules Based on Graph Recurrent Neural Networks	6
Exploring the Gallic and Cinnamic Acids Chimeric Derivatives as Anticancer Agents over HeLa Cell Line: An in silico and in vitro Study	6
Pharmacophore‐guided Virtual Screening to Identify New β₃‐adrenergic Receptor Agonists	6
Critical Assessment of State‐of‐the‐Art Ligand‐Based Virtual Screening Methods	5
New QSPRs for Liquid Heat Capacity	5
Machine Learning Methods to Predict the Terrestrial and Marine Origin of Natural Products	5
Pharmacophore Modeling of Targets Infested with Activity CliffsviaMolecular Dynamics Simulation Coupled with QSAR and Comparison with other Pharmacophore Generation Methods: KDR as Case Study	5
Virtual Screening Inhibitors of Ubiquitin‐specific Protease 7 Combining Pharmacophore Modeling and Molecular Docking	5
Ligand‐based Discovery of Novel Small Molecule Inhibitors of RON Receptor Tyrosine Kinase	5
PrepFlow: A Toolkit for Chemical Library Preparation and Management for Virtual Screening	5
MetaPASS: A Web Application for Analyzing the Biological Activity Spectrum of Organic Compounds Taking into Account their Biotransformation	5
Computational Designing and Prediction of ADMET Properties of Four Novel Imidazole‐based Drug Candidates Inhibiting Heme Oxygenase‐1 Causing Cancers	5
Translating from Proteins to Ribonucleic Acids for Ligand‐binding Site Detection	5
Challenging Reverse Screening: A Benchmark Study for Comprehensive Evaluation	5
Identification of a PD1/PD‐L1 inhibitor by structure‐based pharmacophore modelling, virtual screening, molecular docking and biological evaluation**	5
Discovery of Inhibitors for Mycobacterium Tuberculosis Peptide Deformylase Based on Virtual Screening in Silico	4
Data‐driven approaches for identifying hyperparameters in multi‐step retrosynthesis	4
De novo drug design based on patient gene expression profiles via deep learning	4
Deimos: A novel automated methodology for optimal grouping. Application to nanoinformatics case studies	4
Drug Repurposing for Newly Emerged Diseases via Network‐based Inference on a Gene‐disease‐drug Network	4
Molecular Energies Derived from Deep Learning: Application to the Prediction of Formation Enthalpies Up to High Energy Compounds	4
Discovery of Potent and Isoform‐selective Histone Deacetylase Inhibitors Using Structure‐based Virtual Screening and Biological Evaluation	4
Identification of Trovafloxacin, Ozanimod, and Ozenoxacin as Potent c‐Myc G‐Quadruplex Stabilizers to Suppress c‐Myc Transcription and Myeloma Growth	4
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	4
Inhibitor Assessment against the LpxC Enzyme of Antibiotic‐resistant Acinetobacter baumannii Using Virtual Screening, Dynamics Simulation, and in vitro Assays	4
Chemical language models for molecular design	4
Effect of Learning Dataset for Identification of Active Molecules: A Case Study of Integrin αIIbβ3 Inhibitors	4
Prediction of the Chemical Context for Buchwald‐Hartwig Coupling Reactions	4
Peptidomimetics in Silico	4