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Docking-Based Comparative Intermolecular Contacts Analysis as New 3-D QSAR Concept for Validating Docking Studies and in Silico Screening: NMT and GP Inhibitors as Case Studies

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Outgoing claims: the papers this work cites, builds on, or argues with.

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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

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Effect of ligand volume correction on PMF scoring

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High throughput docking for library design and library prioritization

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pH‐Dependent Binding Modes Observed in Trypsin Crystals: Lessons for Structure‐Based Drug Design

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A Fast Flexible Docking Method using an Incremental Construction Algorithm

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Screening and analysis of bioactive food compounds for modulating the CDK2 protein for cell cycle arrest: Multi-cheminformatics approaches for anticancer therapeutics

inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.137623openalex-snapshot

Synthesis, complexation, in vitro cholinesterase inhibitory activities and molecular docking of azinethiacrown ethers and acyclic thiacrown ethers derived indole

inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144035openalex-snapshot

Novel 1,2,3-triazole-indole hybrid: synthesis, anti-cholinesterases, antioxidant activities, kinetic and molecular docking analysis

inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00708openalex-snapshot

Combining Stochastic Deformation/Relaxation and Intermolecular Contacts Analysis for Extracting Pharmacophores from Ligand–Receptor Complexes

inferred← citeshttps://doi.org/10.1039/c4mb00540fopenalex-snapshot

Chemometric design to explore pharmacophore features of BACE inhibitors for controlling Alzheimer's disease

inferred← citeshttps://doi.org/10.1039/c5mb00767dopenalex-snapshot

Structural requirements for potential HIV-integrase inhibitors identified using pharmacophore-based virtual screening and molecular dynamics studies

inferred← citeshttps://doi.org/10.1039/d2ra00136eopenalex-snapshot

Discovery of new Cdc2-like kinase 4 (CLK4) inhibitors via pharmacophore exploration combined with flexible docking-based ligand/receptor contact fingerprints and machine learning

inferred← citeshttps://doi.org/10.1039/d2ra07007copenalex-snapshot

Discovery of new STAT3 inhibitors as anticancer agents using ligand-receptor contact fingerprints and docking-augmented machine learning

inferred← citeshttps://doi.org/10.1039/d5cc06025gopenalex-snapshot

Innovative integration of molecular docking and machine learning for drug discovery: from virtual screening to nanomolar inhibitors

inferred← citeshttps://doi.org/10.1080/07391102.2017.1320231openalex-snapshot

Exploring molecular structural requirement for AChE inhibition through multi-chemometric and dynamics simulation analyses

inferred← citeshttps://doi.org/10.1080/07391102.2018.1430619openalex-snapshot

β-secretase inhibitors for Alzheimer’s disease: identification using pharmacoinformatics

inferred← citeshttps://doi.org/10.1080/07391102.2018.1544509openalex-snapshot

Pharmacoinformatics-based identification of chemically active molecules against Ebola virus

inferred← citeshttps://doi.org/10.1080/07391102.2020.1720819openalex-snapshot

Insight into the screening of potential beta-lactamase inhibitors as anti-bacterial chemical agents through pharmacoinformatics study

inferred← citeshttps://doi.org/10.1080/07391102.2020.1787228openalex-snapshot

In silico analysis and identification of promising hits against 2019 novel coronavirus 3C-like main protease enzyme

inferred← citeshttps://doi.org/10.1080/07391102.2020.1851305openalex-snapshot

Identification of naphthyridine and quinoline derivatives as potential Nsp16-Nsp10 inhibitors: a pharmacoinformatics study

inferred← citeshttps://doi.org/10.1080/07391102.2024.2428829openalex-snapshot

Repurposing of DrugBank molecules as dual non-hydroxamate HDAC8 and HDAC2 inhibitors by pharmacophore modeling, molecular docking, and molecular dynamics studies

inferred← citeshttps://doi.org/10.1080/07391102.2025.2507810openalex-snapshot

Pharmacophore modeling, 2D-QSAR, molecular docking and ADME studies for the discovery of inhibitors of PBP2a in MRSA

inferred← citeshttps://doi.org/10.1093/chromsci/bmz116openalex-snapshot

Simultaneous Pharmacokinetics Estimation of Nateglinide and Pioglitazone by RP-HPLC: Computational Study to Unlock the Synergism

inferred← citeshttps://doi.org/10.1111/cbdd.12949openalex-snapshot

Identification of promising DNA GyrB inhibitors for Tuberculosis using pharmacophore‐based virtual screening, molecular docking and molecular dynamics studies

inferred← citeshttps://doi.org/10.12691/ajmo-3-3-2openalex-snapshot

How Important is to Account for Water When Modeling Biomolecular Complexes

inferred← citeshttps://doi.org/10.1371/journal.pone.0032036openalex-snapshot

Rapid and Accurate Prediction and Scoring of Water Molecules in Protein Binding Sites

inferred← citeshttps://doi.org/10.1371/journal.pone.0172743openalex-snapshot

Waterdock 2.0: Water placement prediction for Holo-structures with a pymol plugin

inferred← citeshttps://doi.org/10.1517/17460441.2016.1118046openalex-snapshot

QSAR studies in the discovery of novel type-II diabetic therapies

inferred← citeshttps://doi.org/10.2174/1573406415666190222125333openalex-snapshot

Discovery of New Phosphoinositide 3-kinase Delta (PI3Kδ) Inhibitors via Virtual Screening using Crystallography-derived Pharmacophore Modelling and QSAR Analysis

inferred← citeshttps://doi.org/10.2174/18741045-v16-e2207200openalex-snapshot

Biological Evaluation and Reverse Pharmacophore Mapping of Innovative Bis-Triazoles as Promising Anticancer Agents

inferred← citeshttps://doi.org/10.32463/rphs.2018.v04i01.05openalex-snapshot

Molecular Docking an Enchanted Way in The Discovery of Novel Molecule in Designing Drug: A Focused Review

inferred← citeshttps://doi.org/10.3390/ijms22179559openalex-snapshot

Cyclopentanone Derivative Attenuates Memory Impairment by Inhibiting Amyloid Plaques Formation in the 5xFAD Mice

inferred← citeshttps://doi.org/10.3390/molecules25246003openalex-snapshot

Structure-Based Discovery and Bioactivity Evaluation of Novel Aurora-A Kinase Inhibitors as Anticancer Agents via Docking-Based Comparative Intermolecular Contacts Analysis (dbCICA)

inferred← citeshttps://doi.org/10.3390/molecules27238236openalex-snapshot

Pharmacophore Mapping Combined with dbCICA Reveal New Structural Features for the Development of Novel Ligands Targeting α4β2 and α7 Nicotinic Acetylcholine Receptors

inferred← citeshttps://doi.org/10.3390/pharmaceutics16070951openalex-snapshot

Design of Novel TRPA1 Agonists Based on Structure of Natural Vasodilator Carvacrol—In Vitro and In Silico Studies

inferred← citeshttps://doi.org/10.4018/978-1-5225-0362-0.ch002openalex-snapshot

Application of Docking Methodologies in QSAR-Based Studies

inferred← citeshttps://doi.org/10.4018/978-1-5225-1762-7.ch033openalex-snapshot

Application of Docking Methodologies in QSAR-Based Studies

inferred← citeshttps://doi.org/10.4103/pm.pm_389_16openalex-snapshot

Cinnamaldehyde, cinnamic acid, and cinnamyl alcohol, the bioactives of Cinnamomum cassia exhibit HDAC8 inhibitory activity: An In vitro and In silico study

inferred← citeshttps://doi.org/10.4155/fmc-2015-0003openalex-snapshot

Innovative Computer-Aided Methods for the Discovery of New Kinase Ligands

inferred← citeshttps://doi.org/10.4155/fmc-2016-0056openalex-snapshot

Computer-Aided Discovery of New Fgfr-1 Inhibitors Followed by In Vitro Validation

inferred← citeshttps://doi.org/10.4155/fmc-2017-0061openalex-snapshot

Simulated Annealing Molecular Dynamics and Ligand–Receptor Contacts Analysis for Pharmacophore Modeling

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