OOIR: Observatory of International Research

Papers

(The TQCC of Journal of Computer-Aided Molecular Design is 5. 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 2022-06-01 to 2026-06-01.)

Article	Citations
Computational investigation of functional water molecules in GPCRs bound to G protein or arrestin	91
Impact of physical activity on the hypothalamic–pituitary–gonadal axis in older males: a comparative and AI-based predictive modeling study of demographic factors and stress markers	52
Interconversion of the (+)-O-desmethyltramadol to the lowest-energy conformer when coupled to µ-opioid receptor: comprehensive analysis using in silico molecular modeling	33
Computational peptide discovery with a genetic programming approach	29
GPCRLigNet: rapid screening for GPCR active ligands using machine learning	28
Reshaping globular dynamics of S. aureus pyruvate kinase via bond restraints to allosteric sites	26
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: II. regression and dielectric constant	25
Integrated strategy for screening direct Keap1-Nrf2 PPI inhibitors from traditional Chinese medicine: a case study of Achyranthis bidentatae Radix	24
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios	21
Multimodal computational approaches coupled with experimental assays to identify flavonoids as potent inhibitors of diabetes and AGEs	21
Comprehensive analysis of beta-lactamase genes in clinical strains of Escherichia coli and Klebsiella pneumoniae: molecular characterization, and in Silico predictions	20
GADRC: a graph-based approach for drug repositioning with deep residual networks and computational feature-guided undersampling	20
PoseEdit: enhanced ligand binding mode communication by interactive 2D diagrams	19
QM assisted ML for 19F NMR chemical shift prediction	17
Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo	16
In silico exploration of natural xanthone derivatives as potential inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) replication and cellular entry	16
Computational investigation on the properties of alkoxysilyl-anchored near-infrared porphyrin dyes for application in dye-sensitized solar cells	15
“Heptadecanol” a phytochemical multi-target inhibitor of SMYD3 & GFPT2 proteins in non-small cell lung cancer: an in-silico & in-vitro investigation	13
Design, synthesis, pharmacological evaluation and computational modeling of 4-formyl-2-nitrophenyl quinoline-8-sulfonate derived thiosemicarbazones as antidiabetic agents	13
FastGrow: on-the-fly growing and its application to DYRK1A	12
pH-dependent solubility prediction for optimized drug absorption and compound uptake by plants	12
COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge	11
Exploring the toxicity of fluoxastrobin: a combined computational and experimental approach	11
Predicting drug-target affinity through triple pre-activated random residual planet convolution coupled attention network and contact maps	11
Harnessing formaldehyde detection: novel metal-doped coronene sensors to combat pollution and enable early lung cancer diagnosis	11

Design, synthesis, evaluation and molecular modeling of quinazoline derivatives bearing amino acids as small-molecule PD-L1 inhibitors	11
In silico development of RNA aptamer candidates against thyroid receptor	10
Unveiling a novel ellagic acid derivative as a potent lipoxygenase (LOX) inhibitor: integration of computational modeling and experimental validation	10
Kideraspa: designing variants of staphylococcal protein a based on a diffusion model with kidera factors	10
Computational design and experimental confirmation of a disulfide-stapled YAP helixα1-trap derived from TEAD4 helical hairpin to selectively capture YAP α1-helix with potent antitumor activity	10
Correction to: Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory	9
An overview of the SAMPL8 host–guest binding challenge	9
Mechanistic insights into PROTAC-mediated degradation through an integrated framework of molecular dynamics, free energy landscapes, and quantum mechanics: A case study on kinase degraders	9
The FMO2 analysis of the ligand-receptor binding energy: the Biscarbene-Gold(I)/DNA G-Quadruplex case study	9
Evaluating computational and experimental approaches in early-stage Alzheimer’s drug discovery: a systematic review	9
Identification of potential inhibitors of Mycobacterium tuberculosis shikimate kinase: molecular docking, in silico toxicity and in vitro experiments	9
Improvement of multi-task learning by data enrichment: application for drug discovery	8
De novo drug design through gradient-based regularized search in information-theoretically controlled latent space	8
Breast cancer diagnosis from histopathological images and molecular signatures by fusing features with an explainable AI-based residual tabular network model	8
Improving drug discovery with a hybrid deep generative model using reinforcement learning trained on a Bayesian docking approximation	8
Effect of emulsion-based nanosystems on the encapsulation behavior of triptorelin using molecular dynamics simulation	8
Interpretable machine learning-driven QSAR modeling for coagulation factor X inhibitors: from molecular descriptors to predictive potency	8
User-centric design of a 3D search interface for protein-ligand complexes	7
A large language model-guided reinforcement learning framework for EGFR anticancer drug design	7
Combined experimental and computational investigation of vildagliptin: spectroscopy, electronic structure, MD and Docking to EGFR, VEGFR2, and HER2 anticancer targets	7
Antitumor evaluation of novel alizarin-based derivatives through biological and computational approaches	7
Cytotoxic and gene expression effects of deltamethrin and acetamiprid on MDA-MB-231 breast cancer cells: a molecular and functional study	7
Advanced investigation of the adsorption process of geosmin molecules on polar bear and camel olfactory receptors: statistical physics treatment, in-depth DFT-modeling, and docking analysis	7
Integrated machine learning and deep learning-based virtual screening framework identifies novel natural GSK-3β inhibitors for Alzheimer’s disease	7
Molecular dynamics insights into the interactions of biocompatible synthetic polymer composites with carbon-based nanoparticle derivatives: a comparative study of PLGA and PCL interactions with GO/rGO	7
Discovery of potent thymidine phosphorylase inhibitors from Euphorbia pulcherrima Willd. ex Klotzsch with experimental validation and computational analysis	7
Modeling receptor flexibility in the structure-based design of KRASG12C inhibitors	7
Enhancing molecular representation via fusion of multimodal transformers with integrated periodic local and global features	7
Molecular docking, dynamics simulations, and in vivo studies of gallic acid in adenine-induced chronic kidney disease: targeting KIM-1 and NGAL	7
Protein-ligand co-design: a case for improving binding affinity between type II NADH:quinone oxidoreductase and quinones	7
DFT and molecular docking-guided investigation of mixed-ligand octahedral Fe(III) and Cu(II) Schiff-base and albendazole complexes with antimicrobial potential	7
Exploring Oxazolidinone scaffolds for future antibiotics: synthesis and computational insights with DFT, docking, ADME and MD simulation	6
Mycobacterium tuberculosis FAS-II pathway targeted integrative deep learning based identification of potential anti-tubercular agents	6
Multi-Omics Analysis of the virulence factors and designing of next-generation multi-epitopes Vaccines against Rickettsia prowazekii: a computer-aided vaccine designing approach	6
Discovery of novel natural product-derived EGFR inhibitors using multiple linear regression, stacked ensemble regression, and fingerprinting approaches	6
Multitarget neuroprotective effects of β-sitosterol in diabetes-associated neurodegeneration: a coupled experimental/computational study	6
Benchmarking ANI potentials as a rescoring function and screening FDA drugs for SARS-CoV-2 Mpro	6
Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation	6
Identification of antidiabetic leads using in-silico screening, molecular dynamics simulation, and biological evaluation using cell viability, anti-adipogenesis, glucose uptake, and peroxisome prolife	6
Molecular and thermodynamic insights into interfacial interactions between collagen and cellulose investigated by molecular dynamics simulation and umbrella sampling	6
From closed to open: three dynamic states of membrane-bound cytochrome P450 3A4	6
Structure-based identification and experimental evaluation of Oroxin A as a FYN kinase inhibitor	6
Targeting neurodegeneration: three machine learning methods for G9a inhibitors discovery using PubChem and scikit-learn	6
PBP_ICBA: a prediction of bacterial promoters in specific organisms using an improved convolutional block attention module	6
DeepCubist: Molecular Generator for Designing Peptidomimetics based on Complex three-dimensional scaffolds	6
Enhancing accuracy of virtual kinase profiling via application of graph neural network to 3D pharmacophore ensembles	5
Exploring DrugCentral: from molecular structures to clinical effects	5
In silico design of dehydrophenylalanine containing peptide activators of glucokinase using pharmacophore modelling, molecular dynamics and machine learning: implications in type 2 diabetes	5
Multi-spatial channel attention and inceptionv3-based CAD system with optimized MLP for lung cancer detection	5
Exploring the anti-diabetic potential of the Vigna sesquipedalis using in vitro, in vivo and computational models	5

CoBdock-2: enhancing blind docking performance through hybrid feature selection combining ensemble and multimodel feature selection approaches	5
Multi-scale in-silico modelling to unveil structural requirements for DNA-PK inhibitors as radiosensitizers and MolSHAP based design of novel ligands	5
Predicting drug-target interactions and binding affinity using an optimized deep learning approach	5
MDFit: automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics	5
From mundane to surprising nonadditivity: drivers and impact on ML models	5
Molecular dynamics simulations reveal the inhibition mechanism of Cdc42 by RhoGDI1	5
Discovery of novel natural compounds as PKCθ inhibitors: structure-based virtual screening and in vitro evaluation	5
Artificial intelligence in protein-based detection and inhibition of AMR pathways	5
Steered molecular dynamics simulation as a post-process to optimize the iBRAB-designed Fab model	5
On the construction of LIECE models for the serotonin receptor 5-HT$$_{\text {2A}}$$R	5
Comparative assessment of physics-based in silico methods to calculate relative solubilities	5