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Molecular Field Extrema as Descriptors of Biological Activity: Definition and Validation
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery
inferred← citeshttps://doi.org/10.1016/j.bmc.2014.12.007openalex-snapshot
Novel 3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)ureido]propanamides as selective agonists of human formyl-peptide receptor 2
inferred← citeshttps://doi.org/10.1016/j.bmc.2015.05.059openalex-snapshot
Discovery of a novel class anti-proliferative agents and potential inhibitors of EGFR tyrosine kinases based on 4-anilinotetrahydropyrido[4,3-d]pyrimidine scaffold: Design, synthesis and biological evaluations
inferred← citeshttps://doi.org/10.1016/j.bmc.2017.12.015openalex-snapshot
Design and synthesis of a potent, highly selective, orally bioavailable, retinoic acid receptor alpha agonist
inferred← citeshttps://doi.org/10.1016/j.bmc.2018.02.023openalex-snapshot
Discovery and optimization of tetrahydropyrido[4,3-d]pyrimidine derivatives as novel ATX and EGFR dual inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2019.115128openalex-snapshot
Rational design, synthesis and biological profiling of new KDM4C inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2021.116528openalex-snapshot
Structure-activity relationship around PI-2620 highlights the importance of the nitrogen atom position in the tricyclic core
inferred← citeshttps://doi.org/10.1016/j.bmc.2023.117255openalex-snapshot
A pharmacophore-based approach to demonstrating the scope of alcohol dehydrogenases
inferred← citeshttps://doi.org/10.1016/j.bmcl.2007.02.057openalex-snapshot
Discovery and biological evaluation of adamantyl amide 11β-HSD1 inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2008.11.064openalex-snapshot
Discovery and optimization of highly ligand-efficient oxytocin receptor antagonists using structure-based drug design
inferred← citeshttps://doi.org/10.1016/j.bmcl.2010.04.055openalex-snapshot
Modulation of 11β-hydroxysteroid dehydrogenase type 1 activity by 1,5-substituted 1H-tetrazoles
inferred← citeshttps://doi.org/10.1016/j.bmcl.2010.07.107openalex-snapshot
Molecular alignment using multipole moments
inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.05.125openalex-snapshot
New salicylamide and sulfonamide derivatives of quinoxaline 1,4-di-N-oxide with antileishmanial and antimalarial activities
inferred← citeshttps://doi.org/10.1016/j.bmcl.2014.10.027openalex-snapshot
Discovery and optimization of novel small-molecule HIV-1 entry inhibitors using field-based virtual screening and bioisosteric replacement
inferred← citeshttps://doi.org/10.1016/j.bmcl.2015.10.080openalex-snapshot
Core chemotype diversification in the HIV-1 entry inhibitor class using field-based bioisosteric replacement
inferred← citeshttps://doi.org/10.1016/j.bmcl.2015.12.087openalex-snapshot
Identification of a small molecule HIV-1 inhibitor that targets the capsid hexamer
inferred← citeshttps://doi.org/10.1016/j.bmcl.2020.127374openalex-snapshot
Discovery of novel anti-breast cancer agents derived from deguelin as inhibitors of heat shock protein 90 (HSP90)
inferred← citeshttps://doi.org/10.1016/j.bmcl.2022.129047openalex-snapshot
Identification of potent and selective inhibitors of PKR via virtual screening and traditional design
inferred← citeshttps://doi.org/10.1016/j.carres.2025.109395openalex-snapshot
Efficient synthesis of coumarin based triazole linked O-glycoconjugates as new bio-active glycohybrids
inferred← citeshttps://doi.org/10.1016/j.chemphys.2015.08.016openalex-snapshot
Unusual interfacial phenomena at a surface of fullerite and carbon nanotubes
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2014.11.013openalex-snapshot
Influence of carbon deposits and subsequent silylation of silica gel on sorption efficiency of explosive nitramines
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2015.03.007openalex-snapshot
Evaporation of polar and nonpolar liquids from silica gels and fumed silica
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2024.108117openalex-snapshot
Development of a novel representation of drug 3D structures and enhancement of the TSR-based method for probing drug and target interactions
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2026.111509openalex-snapshot
Design and computational evaluation of a cross-protective multi-epitope vaccine candidate against Bartonella henselae and Bartonella clarridgeiae pathogens causing the zoonotic cat scratch disease in humans
inferred← citeshttps://doi.org/10.1016/j.csbj.2020.04.004openalex-snapshot
Drug repositioning or target repositioning: A structural perspective of drug-target-indication relationship for available repurposed drugs
inferred← citeshttps://doi.org/10.1016/j.dib.2018.12.047openalex-snapshot
FABP4 inhibitors 3D-QSAR model and isosteric replacement of BMS309403 datasets
inferred← citeshttps://doi.org/10.1016/j.drudis.2007.01.011openalex-snapshot
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
inferred← citeshttps://doi.org/10.1016/j.drudis.2008.12.006openalex-snapshot
Molecular fields in drug discovery: getting old or reaching maturity?
inferred← citeshttps://doi.org/10.1016/j.drudis.2019.07.013openalex-snapshot
Understanding the variability of the S1′ pocket to improve matrix metalloproteinase inhibitor selectivity profiles
inferred← citeshttps://doi.org/10.1016/j.drudis.2022.103356openalex-snapshot
Concepts and applications of chemical fingerprint for hit and lead screening
inferred← citeshttps://doi.org/10.1016/j.drudis.2023.103845openalex-snapshot
Molecular medicinal insights into scaffold hopping-based drug discovery success
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.06.005openalex-snapshot
Combinatorial synthesis, in silico , molecular and biochemical studies of tetrazole-derived organic selenides with increased selectivity against hepatocellular carcinoma
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.04.038openalex-snapshot
Structure-activity relationship of new antimalarial 1-aryl-3-susbtituted propanol derivatives: Synthesis, preliminary toxicity profiling, parasite life cycle stage studies, target exploration, and targeted delivery
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.02.027openalex-snapshot
Progress in the development of selective heme oxygenase-1 inhibitors and their potential therapeutic application
inferred← citeshttps://doi.org/10.1016/j.ejmech.2021.113860openalex-snapshot
Discovery of a 2,4-diphenyl-5,6-dihydrobenzo(h)quinolin-8-amine derivative as a novel DNA intercalating topoisomerase IIα poison
inferred← citeshttps://doi.org/10.1016/j.ejmech.2021.113916openalex-snapshot
Identification of new halogen-containing 2,4-diphenyl indenopyridin-5-one derivative as a boosting agent for the anticancer responses of clinically available topoisomerase inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.114942openalex-snapshot
Rational design of novel nucleoside analogues reveals potent antiviral agents for EV71
inferred← citeshttps://doi.org/10.1016/j.ejmech.2023.115716openalex-snapshot
Tetrazole and oxadiazole derivatives as bioisosteres of tariquidar and elacridar: New potent P-gp modulators acting as MDR reversers
inferred← citeshttps://doi.org/10.1016/j.etdah.2024.100143openalex-snapshot
Evidence-based successful example of a structure-based approach for the prediction of designer fentanyl-like molecules
inferred← citeshttps://doi.org/10.1016/j.fluid.2013.07.022openalex-snapshot
A quantum chemical study of the processes during the evaporation of real-life Diesel fuel droplets
inferred← citeshttps://doi.org/10.1016/j.foodres.2023.113063openalex-snapshot
Molecular mechanisms of caramel-like odorant-olfactory receptor interactions based on a computational chemistry approach
inferred← citeshttps://doi.org/10.1016/j.heliyon.2021.e07784openalex-snapshot
Induced fit, ensemble binding space docking and Monte Carlo simulations of MDMA ‘ecstasy’ and 3D pharmacophore design of MDMA derivatives on the human serotonin transporter (hSERT)
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2018.08.032openalex-snapshot
Identification of chemically diverse GABAA agonists as potential anti-epileptic agents using structure-guided virtual screening, ADMET, quantum mechanics and clinical validation through off-target analysis
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2023.129074openalex-snapshot
Identification of selective dual-specificity tyrosine phosphorylation-regulated kinase 1A (DYRK1A) inhibitors and their effects on tau and microtubule
inferred← citeshttps://doi.org/10.1016/j.imu.2020.100476openalex-snapshot
A multiple peptides vaccine against COVID-19 designed from the nucleocapsid phosphoprotein (N) and Spike Glycoprotein (S) via the immunoinformatics approach
inferred← citeshttps://doi.org/10.1016/j.intimp.2015.08.036openalex-snapshot
Antagonism of human formyl peptide receptor 1 with natural compounds and their synthetic derivatives
inferred← citeshttps://doi.org/10.1016/j.isci.2022.105254openalex-snapshot
Chemical screen uncovers novel structural classes of inhibitors of the papain-like protease of coronaviruses
inferred← citeshttps://doi.org/10.1016/j.jaim.2020.05.009openalex-snapshot
In Silico computational screening of Kabasura Kudineer - Official Siddha Formulation and JACOM against SARS-CoV-2 spike protein
inferred← citeshttps://doi.org/10.1016/j.jbc.2025.110407openalex-snapshot
Understanding the substrate recognition and catalytic mechanism of 2-O-methyl fucosidases from glycoside hydrolase family 139
inferred← citeshttps://doi.org/10.1016/j.jcis.2012.12.026openalex-snapshot
Interfacial behavior of silicone oils interacting with nanosilica and silica gels
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2020.124612openalex-snapshot
Identification of key residues of carboxylesterase PxEst-6 involved in pyrethroid metabolism in Plutella xylostella (L.)
inferred← citeshttps://doi.org/10.1016/j.jksus.2021.101688openalex-snapshot
Biological control of Streptomyces sp. UT4A49 to suppress tomato bacterial wilt disease and its metabolite profiling
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.01.003openalex-snapshot
A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor
inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.03.017openalex-snapshot
Fragment oriented molecular shapes
inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.07.010openalex-snapshot
The molecular shape and the field similarities as criteria to interpret SAR studies for fragment-based design of platinum(IV) anticancer agents. Correlation of physicochemical properties with cytotoxicity
inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.109246openalex-snapshot
Identification of structural fragments and field point-based design of novel p38α MAPK inhibitor: Integrating 2D and 3D-QSAR models with advanced in-silico techniques
inferred← citeshttps://doi.org/10.1016/j.lwt.2024.116305openalex-snapshot
Molecular recognition mechanisms of vanillin and high-throughput screening of its analogs based on olfactory receptors
inferred← citeshttps://doi.org/10.1016/j.molliq.2026.129456openalex-snapshot
Solution-phase multifunctional modulation of cholinesterases and carbonic anhydrases by thiourea–pyrimidine benzenesulfonamides: Kinetics and explicit-solvent molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133825openalex-snapshot
Rational designing of quinazolin-4(3H)-one based ALR2 inhibitors: Synthesis and biological evaluation
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134128openalex-snapshot
Network Analysis Guided Designing of Multi-Targeted Anti-Fungal Agents: Synthesis and Biological Evaluation
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.136129openalex-snapshot
Polyethylene glycol mediated, novel, one-pot three-component synthesis of benzimidazolyl-thiazoles as potent α-glucosidase inhibitors: Design, synthesis, molecular modelling, ADME studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.137588openalex-snapshot
Structural, morphological, and modeling studies of N-(benzoyloxy)benzamide as a specific inhibitor of Type II inosine monophosphate dehydrogenase
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.142625openalex-snapshot
Convenient synthesis, spectroscopy characterization, biological evaluation, and computational studies of Azo-chalcone for DNA detection
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.147248openalex-snapshot
The discovery of highly potent acetylcholinesterase and butyrylcholinesterase inhibitors: A comprehensive experimental and molecular modeling study on newly synthesized benzimidazolylphenols, Schiff bases and salophens
inferred← citeshttps://doi.org/10.1016/j.pestbp.2024.105771openalex-snapshot
Synthesis and insecticidal activity of N-(5-phenylpyrazin-2-yl)-benzamide derivatives: Elucidation of mode of action on chitin biosynthesis through symptomology and genetic studies
inferred← citeshttps://doi.org/10.1016/j.pscia.2025.100076openalex-snapshot
Assay development and screening of inhibitors targeting the SARS-CoV-2 2′-O-methyltransferase NSP16
inferred← citeshttps://doi.org/10.1016/j.rechem.2026.103660openalex-snapshot
From virtual screening to selective angiotensin II type 2 receptor ligands: discovery of a novel scaffold
inferred← citeshttps://doi.org/10.1016/j.semcancer.2020.01.010openalex-snapshot
Structure-based drug repositioning: Potential and limits
inferred← citeshttps://doi.org/10.1016/j.tet.2023.133811openalex-snapshot
One-pot domino synthesis of 1,2,4-triazolo [3,4-b][1,3,4] 6-amino thiadiazines and their CT-DNA binding study
inferred← citeshttps://doi.org/10.1021/acs.iecr.3c02775openalex-snapshot
Development of New Molecular Descriptors Based on Flare Software Considering Three-Dimensional Chemical Structures
inferred← citeshttps://doi.org/10.1021/acs.jafc.2c03755openalex-snapshot
Application of Molecular-Modeling, Scaffold-Hopping, and Bioisosteric Approaches to the Discovery of New Heterocyclic Picolinamides
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00165openalex-snapshot
Assessment of Binding Affinity via Alchemical Free-Energy Calculations
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01077openalex-snapshot
Estrogenic Activity of Tetrazole Derivatives Bearing Bisphenol Structures: Computational Studies, Synthesis, and In Vitro Assessment
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00056openalex-snapshot
In Silico Prediction of Oral Acute Rodent Toxicity Using Consensus Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00089openalex-snapshot
Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00020openalex-snapshot
BCL::MolAlign: Three-Dimensional Small Molecule Alignment for Pharmacophore Mapping
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00989openalex-snapshot
Quantum Chemical and Molecular Dynamics Studies of MUC1 Calix[4,8]arene Scaffold Based Anticancer Vaccine Candidates
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c01810openalex-snapshot
Rapid Optimization of the Metabolic Stability of a Human Immunodeficiency Virus Type-1 Capsid Inhibitor Using a Multistep Computational Workflow
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c00766openalex-snapshot
Comprehensive Approach of 19F Nuclear Magnetic Resonance, Enzymatic, and In Silico Methods for Site-Specific Hit Selection and Validation of Fragment Molecules that Inhibit Methionine γ-Lyase Activity
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c00969openalex-snapshot
Recent Scaffold Hopping Applications in Central Nervous System Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.3c00493openalex-snapshot
Design and Evaluation of a Low Hydrogen Bond Donor Count Fragment Screening Set to Aid Hit Generation of PROTACs Intended for Oral Delivery
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c00240openalex-snapshot
Ligandability Assessment of IL-1β by Integrated Hit Identification Approaches
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c02225openalex-snapshot
Discovery, Optimization, and Preclinical Pharmacology of EP652, a METTL3 Inhibitor with Efficacy in Liquid and Solid Tumor Models
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c02350openalex-snapshot
Discovery of NP3-253, a Potent Brain Penetrant Inhibitor of the NLRP3 Inflammasome
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c02906openalex-snapshot
DNA-Encoded Library Screen Identifies Novel Series of Respiratory Syncytial Virus Polymerase Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b00706openalex-snapshot
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c00087openalex-snapshot
Designing Macrocyclic Kinase Inhibitors Using Macrocycle Scaffold Hopping with Reinforced Learning (Macro-Hop)
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