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ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Withaferin A suppresses breast cancer cell proliferation by inhibition of the two-pore domain potassium (K2P9) channel TASK-3
inferred← citeshttps://doi.org/10.1016/j.biopha.2022.113008openalex-snapshot
In-silico predicting as a tool to develop plant-based biomedicines and nanoparticles: Lycium shawii metabolites
inferred← citeshttps://doi.org/10.1016/j.bios.2020.112456openalex-snapshot
Biosensor-based monitoring of the central metabolic pathway metabolites
inferred← citeshttps://doi.org/10.1016/j.bmc.2013.10.003openalex-snapshot
Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery
inferred← citeshttps://doi.org/10.1016/j.bmc.2014.09.028openalex-snapshot
Synthesis and evaluation of pyrazolines bearing benzothiazole as anti-inflammatory agents
inferred← citeshttps://doi.org/10.1016/j.bmc.2016.03.022openalex-snapshot
Towards understanding the unbound state of drug compounds: Implications for the intramolecular reorganization energy upon binding
inferred← citeshttps://doi.org/10.1016/j.bmc.2017.06.031openalex-snapshot
Targeting progesterone metabolism in breast cancer with l-proline derived new 14-azasteroids
inferred← citeshttps://doi.org/10.1016/j.bmc.2018.11.010openalex-snapshot
Optimization and preclinical evaluation of novel histamine H3receptor ligands: Acetyl and propionyl phenoxyalkyl piperazine derivatives
inferred← citeshttps://doi.org/10.1016/j.bmc.2019.02.004openalex-snapshot
Novel multi-target directed ligands based on annelated xanthine scaffold with aromatic substituents acting on adenosine receptor and monoamine oxidase B. Synthesis, in vitro and in silico studies
inferred← citeshttps://doi.org/10.1016/j.cbi.2015.04.013openalex-snapshot
Rosemary tea consumption results to anxiolytic- and anti-depressant-like behavior of adult male mice and inhibits all cerebral area and liver cholinesterase activity; phytochemical investigation and in silico studies
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2013.10.005openalex-snapshot
Targeting the Akt1 allosteric site to identify novel scaffolds through virtual screening
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2015.05.005openalex-snapshot
Identification of potential Tpx inhibitors against pathogen-host interactions
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2017.05.006openalex-snapshot
Sphingosine kinase 1 (SK1) allosteric inhibitors that target the dimerization site
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2018.07.011openalex-snapshot
Design, 3D QSAR modeling and docking of TGF-β type I inhibitors to target cancer
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2019.107197openalex-snapshot
Pharmacophore modeling, atom based 3D-QSAR, molecular docking and molecular dynamics studies on Escherichia coli ParE inhibitors
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2022.107751openalex-snapshot
An optimization algorithm for conformer generation based on the bond contribution ranking
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2025.108347openalex-snapshot
Ligand-based cheminformatics and free energy-inspired molecular simulations for prioritizing and optimizing G-protein coupled receptor kinase-6 (GRK6) inhibitors in multiple myeloma treatment
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2012.04.001openalex-snapshot
Computational identification of novel histone deacetylase inhibitors by docking based QSAR
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2020.103850openalex-snapshot
Pharmacophore-enabled virtual screening, molecular docking and molecular dynamics studies for identification of potent and selective histone deacetylase 8 inhibitors
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2023.107072openalex-snapshot
Identifying FmlH lectin-binding small molecules for the prevention of Escherichia coli-induced urinary tract infections using hybrid fragment-based design and molecular docking
inferred← citeshttps://doi.org/10.1016/j.comptc.2021.113550openalex-snapshot
Implementation of gradient gravitational search algorithm towards conformational search
inferred← citeshttps://doi.org/10.1016/j.ddtec.2010.10.003openalex-snapshot
Conformations and 3D pharmacophore searching
inferred← citeshttps://doi.org/10.1016/j.drudis.2024.104106openalex-snapshot
Caught between a ROCK and a hard place: current challenges in structure-based drug design
inferred← citeshttps://doi.org/10.1016/j.ejmech.2013.01.045openalex-snapshot
Novel IKKβ inhibitors discovery based on the co-crystal structure by using binding-conformation-based and ligand-based method
inferred← citeshttps://doi.org/10.1016/j.ejmech.2013.10.032openalex-snapshot
Synthesis of novel 1,2,3-triazole based benzoxazolinones: Their TNF-α based molecular docking with in-vivo anti-inflammatory, antinociceptive activities and ulcerogenic risk evaluation
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.12.030openalex-snapshot
Identification and optimization of Escherichia coli GlmU inhibitors: An in silico approach with validation thereof
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.03.052openalex-snapshot
Identification of N -phenyl-2-( N -phenylphenylsulfonamido)acetamides as new RORγ inverse agonists: Virtual screening, structure-based optimization, and biological evaluation
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.04.043openalex-snapshot
Synthesis and biological activity of novel tert-butyl and tert-pentylphenoxyalkyl piperazine derivatives as histamine H3R ligands
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.10.029openalex-snapshot
Novel natural non-nucleoside inhibitors of HIV-1 reverse transcriptase identified by shape- and structure-based virtual screening techniques
inferred← citeshttps://doi.org/10.1016/j.ejmech.2020.112725openalex-snapshot
Tricyclic heterocycles display diverse sensitivity to the A147T TSPO polymorphism
inferred← citeshttps://doi.org/10.1016/j.ejmech.2020.112743openalex-snapshot
Rational design of new multitarget histamine H3 receptor ligands as potential candidates for treatment of Alzheimer’s disease
inferred← citeshttps://doi.org/10.1016/j.ejmech.2020.113087openalex-snapshot
The discovery of a potent and selective pyrazolo-[2,3-e]-[1,2,4]-triazine cannabinoid type 2 receptor agonist
inferred← citeshttps://doi.org/10.1016/j.ejmech.2024.116167openalex-snapshot
Design, synthesis, and biological characterization of proteolysis targeting chimera (PROTACs) for the ataxia telangiectasia and RAD3-related (ATR) kinase
inferred← citeshttps://doi.org/10.1016/j.ejmech.2025.118396openalex-snapshot
Design, synthesis and evaluation of novel oxadiazole-based compounds as potential Rac1 inhibitors against breast cancer
inferred← citeshttps://doi.org/10.1016/j.ejps.2012.11.014openalex-snapshot
Structure–activity relationship study of compounds binding to large amino acid transporter 1 (LAT1) based on pharmacophore modeling and in situ rat brain perfusion
inferred← citeshttps://doi.org/10.1016/j.fitote.2025.106377openalex-snapshot
Isolation of anti-inflammatory and cytotoxic secondary metabolites from Valeriana phu and evaluation of their mechanisms of action
inferred← citeshttps://doi.org/10.1016/j.fitote.2025.106604openalex-snapshot
Exploring the anti-inflammatory and cytotoxic effects of Valeriana tuberosa L. constituents: Integrating in vitro and in silico studies
inferred← citeshttps://doi.org/10.1016/j.fjps.2017.03.003openalex-snapshot
Combretastatin A-4 based thiophene derivatives as antitumor agent: Development of structure activity correlation model using 3D-QSAR, pharmacophore and docking studies
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2016.12.025openalex-snapshot
Identification of natural allosteric inhibitor for Akt1 protein through computational approaches and in vitro evaluation
inferred← citeshttps://doi.org/10.1016/j.imu.2020.100336openalex-snapshot
In-silico design of new enalapril analogs (ACE inhibitors) using QSAR and molecular docking models
inferred← citeshttps://doi.org/10.1016/j.insi.2026.100445openalex-snapshot
In silico identification of potential COX-2 inhibitors from sapelenins: molecular docking, molecular dynamics, MM-GBSA, DFT, and pharmacokinetic analysis
inferred← citeshttps://doi.org/10.1016/j.jics.2022.100343openalex-snapshot
Molecular structural investigations of quinoxaline derivatives through 3D-QSAR, molecular docking, ADME prediction and pharmacophore modeling studies for the search of novel antimalarial agent
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2019.02.012openalex-snapshot
Half-sandwich Ru(η6-p-cymene) complexes featuring pyrazole appended ligands: Synthesis, DNA binding and in vitro cytotoxicity
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.12.009openalex-snapshot
Virtual screening filters for the design of type II p38 MAP kinase inhibitors: A fragment based library generation approach
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.10.012openalex-snapshot
Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.11.004openalex-snapshot
A systematic methodology for large scale compound screening: A case study on the discovery of novel S1PL inhibitors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.12.006openalex-snapshot
Identification of estrogen receptor α ligands with virtual screening techniques
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.07.014openalex-snapshot
Investigation of novel pharmacological chaperones for Gaucher Disease
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.09.007openalex-snapshot
Embracing chemical and structural diversity with UCONGA: A universal conformer generation and analysis program
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.06.007openalex-snapshot
Targeting a hidden site on class A beta-lactamases
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.08.006openalex-snapshot
Homology modelling of human divalent metal transporter (DMT): Molecular docking and dynamic simulations for duodenal iron transport
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.11.007openalex-snapshot
Exploring PfDHFR reaction surface: A combined molecular dynamics and QM/MM analysis
inferred← citeshttps://doi.org/10.1016/j.jmgm.2019.107512openalex-snapshot
Molecular modeling assisted identification and biological evaluation of potent cathepsin S inhibitors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107776openalex-snapshot
Effects of selective calcium channel blockers on ions’ permeation through the human Cav1.2 ion channel: A computational study
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2024.115671openalex-snapshot
Conformers influence on UV-absorbance of avobenzone
inferred← citeshttps://doi.org/10.1016/j.lwt.2019.05.091openalex-snapshot
Molecular binding mechanism and identification of novel anti-hypertensive and anti-inflammatory bioactive peptides from camel milk protein hydrolysates
inferred← citeshttps://doi.org/10.1016/j.lwt.2021.111135openalex-snapshot
Pepsin generated camel whey protein hydrolysates with potential antihypertensive properties: Identification and molecular docking of antihypertensive peptides
inferred← citeshttps://doi.org/10.1016/j.microb.2024.100059openalex-snapshot
Investigation of some plant stilbenoids and their fragments for the identification of inhibitors of SARS-CoV-2 viral spike/ACE2 protein binding
inferred← citeshttps://doi.org/10.1016/j.microb.2024.100143openalex-snapshot
Computer-aided design, synthesis, and biological evaluation of 4-chloro-N-(2-oxo-3-(2-pyridin-4-yl)hydrazineylidene)indolin-5yl)benzamide and 1-(4-bromobenzyl)-5-indoline-2,3-dione against SARS-CoV-2 spike/ACE2
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.123983openalex-snapshot
Investigations into the anti-inflammatory and anti-diabetic activity of newly synthesized derivatives of 4AP2BOB utilizing DFT, molecular docking and spectroscopic characterization
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.10.014openalex-snapshot
Synthesis, spectroscopic characterization, crystal structure, interaction with DNA, CTAB as well as evaluation of biological potency, docking and Molecular Dynamics studies of N-(3,4,5-trimethoxybenzylidene)-2, 3-dimethylbenzenamine
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.127670openalex-snapshot
Ligand-based pharmacophore filtering, atom based 3D-QSAR, virtual screening and ADME studies for the discovery of potential ck2 inhibitors
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134250openalex-snapshot
Design, synthesis, anticancer activity of new amide derivatives derived from 1,2,3-triazole-benzofuran hybrids: An insights from molecular docking, molecular dynamics simulation and DFT studies
inferred← citeshttps://doi.org/10.1016/j.phrs.2015.08.007openalex-snapshot
Blocking the L-type Ca2+ channel (Cav 1.2) is the key mechanism for the vascular relaxing effect of Pterodon spp. and its isolated diterpene methyl-6α-acetoxy-7β-hydroxyvouacapan-17β-oate
inferred← citeshttps://doi.org/10.1016/j.rechem.2024.101765openalex-snapshot
Development of 4′-Oxo-MLN4924 as potential neddylation inhibitors: Design, synthesis, anti-HCMV evaluation, and molecular docking
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.sjbs.2021.05.009openalex-snapshot
Interrogation of Bacillus anthracis SrtA active site loop forming open/close lid conformations through extensive MD simulations for understanding binding selectivity of SrtA inhibitors
inferred← citeshttps://doi.org/10.1016/j.tet.2020.131865openalex-snapshot
Comparisons of different force fields in conformational analysis and searching of organic molecules: A review
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.10.013openalex-snapshot
Methods for generating and applying pharmacophore models as virtual screening filters and for bioactivity profiling
inferred← citeshttps://doi.org/10.1016/j.ymthe.2019.10.006openalex-snapshot
Suppression of Zika Virus Infection in the Brain by the Antiretroviral Drug Rilpivirine
inferred← citeshttps://doi.org/10.1021/acs.jafc.1c03779openalex-snapshot
Synergic Effects in the Activation of the Sweet Receptor GPCR Heterodimer for Various Sweeteners Predicted Using Molecular Metadynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jafc.6b00544openalex-snapshot
Deconvoluting the Dual Antiplatelet Activity of a Plant Extract
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00025openalex-snapshot
Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00556openalex-snapshot
Assessment of the Fragment Docking Program SEED
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01197openalex-snapshot
Large-Scale Analysis of Bioactive Ligand Conformational Strain Energy by Ab Initio Calculation
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01410openalex-snapshot
Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01492openalex-snapshot
AutoGraph: Autonomous Graph-Based Clustering of Small-Molecule Conformations
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00135openalex-snapshot
ePharmaLib: A Versatile Library of e-Pharmacophores to Address Small-Molecule (Poly-)Pharmacology
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00578openalex-snapshot
Targeted Redesign of Suramin Analogs for Novel Antimicrobial Lead Development
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01346openalex-snapshot
TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00790openalex-snapshot
Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles for Small Organic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00563openalex-snapshot
High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00798openalex-snapshot
PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01309openalex-snapshot
Molecular Gas-Phase Conformational Ensembles
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01519openalex-snapshot
Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data Sets
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00136openalex-snapshot
AutoDock-SS: AutoDock for Multiconformational Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00298openalex-snapshot
Exploring Aromatic Cage Flexibility Using Cosolvent Molecular Dynamics Simulations─An In-Silico Case Study of Tudor Domains
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01051openalex-snapshot
Eliminating the Deadwood: A Machine Learning Model for CCS Knowledge-Based Conformational Focusing for Lipids
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01524openalex-snapshot
ConfRank: Improving GFN-FF Conformer Ranking with Pairwise Training
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c02053openalex-snapshot
DeepConf: Leveraging ANI-ML Potentials for Exploring Local Minima with Application to Bioactive Conformations
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00654openalex-snapshot
Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00751openalex-snapshot
Docking and Scoring with Target-Specific Pose Classifier Succeeds in Native-Like Pose Identification But Not Binding Affinity Prediction in the CSAR 2014 Benchmark Exercise
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00871openalex-snapshot
Moltiverse: Molecular Conformer Generation Using Enhanced Sampling Methods
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00980openalex-snapshot
State Ensemble Energy Recognition (SEER): A Hybrid Gas-Phase Molecular Charge State Predictor
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01259openalex-snapshot
ConfRank+: Extending Conformer Ranking to Charged Molecules
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02104openalex-snapshot
PEAS: An Application for Autonomous Precision Conformation Sampling
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