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Scoring noncovalent protein-ligand interactions: A continuous differentiable function tuned to compute binding affinities
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Outgoing claims: the papers this work cites, builds on, or argues with.
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What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Theoretical analysis of somatostatin receptor 5 with antagonists and agonists for the treatment of neuroendocrine tumors
inferred← citeshttps://doi.org/10.1007/s11030-021-10361-wopenalex-snapshot
The design of TOPK inhibitors using structure-based pharmacophore modeling and molecular docking based on an MD-refined homology model
inferred← citeshttps://doi.org/10.1007/s11033-014-3092-yopenalex-snapshot
In vitro studies on the interaction between human serum albumin and fosfomycin disodium salt, an antibiotic drug by multi-spectroscopic and molecular docking methods
inferred← citeshttps://doi.org/10.1007/s11224-020-01665-yopenalex-snapshot
Discovery of small molecule PLpro inhibitor against COVID-19 using structure-based virtual screening, molecular dynamics simulation, and molecular mechanics/Generalized Born surface area (MM/GBSA) calculation
inferred← citeshttps://doi.org/10.1007/s12010-021-03716-4openalex-snapshot
Study on the Interaction of Algal Peptides on Virulence Factors of Helicobacter pylori: In Silico Approach
inferred← citeshttps://doi.org/10.1007/s12154-015-0131-7openalex-snapshot
Design and activity of AP endonuclease-1 inhibitors
inferred← citeshttps://doi.org/10.1007/s12247-026-10955-7openalex-snapshot
Decoding MLK4 Inhibition with Interpretable Machine Learning: Identification of a Novel Dihydroimidazopyridine-Based Promising Lead Compound
inferred← citeshttps://doi.org/10.1007/s13337-015-0280-xopenalex-snapshot
Computational analysis reveal inhibitory action of nimbin against dengue viral envelope protein
inferred← citeshttps://doi.org/10.1007/s13738-016-0847-5openalex-snapshot
Binding interaction and conformational changes of human serum albumin with ranitidine studied by spectroscopic and time-resolved fluorescence methods
inferred← citeshttps://doi.org/10.1007/s13738-020-02080-0openalex-snapshot
Chemical synthesis and molecular modeling of novel substituted N-1,3-benzoxazol-2yl benzene sulfonamides as inhibitors of inhA enzyme and Mycobacterium tuberculosis growth
inferred← citeshttps://doi.org/10.1016/b978-0-12-818349-6.00004-2openalex-snapshot
Virtual screening of small-molecule libraries
inferred← citeshttps://doi.org/10.1016/b978-0-12-820546-4.00006-4openalex-snapshot
Molecular docking analysis: Basic technique to predict drug-receptor interactions
inferred← citeshttps://doi.org/10.1016/bs.armc.2022.08.008openalex-snapshot
Can docking scoring functions guarantee success in virtual screening?
inferred← citeshttps://doi.org/10.1016/j.abb.2004.08.026openalex-snapshot
Progress in cytochrome P450 active site modeling
inferred← citeshttps://doi.org/10.1016/j.aquatox.2019.01.005openalex-snapshot
Molecular characterization of zebrafish Gstr1, the only member of teleost-specific glutathione S- transferase class
inferred← citeshttps://doi.org/10.1016/j.arabjc.2013.07.052openalex-snapshot
3D QSAR and HQSAR analysis of protein kinase B (PKB/Akt) inhibitors using various alignment methods
inferred← citeshttps://doi.org/10.1016/j.arabjc.2022.104254openalex-snapshot
Multi-component pharmacokinetics assessment of Artemisia annua L. in rats based on LC-ESI-MS/MS quantification combined with molecular docking
inferred← citeshttps://doi.org/10.1016/j.arabjc.2023.105233openalex-snapshot
A comprehensive assessment of phytochemicals from Phyla nodiflora (L.) Greene as a potential enzyme inhibitor, and their biological potential: An in-silico, in-vivo, and in-vitro approach
inferred← citeshttps://doi.org/10.1016/j.bioorg.2015.03.001openalex-snapshot
Synthesis, evaluation and in silico molecular modeling of pyrroyl-1,3,4-thiadiazole inhibitors of InhA
inferred← citeshttps://doi.org/10.1016/j.bioorg.2017.09.008openalex-snapshot
Chemical synthesis and in silico molecular modeling of novel pyrrolyl benzohydrazide derivatives: Their biological evaluation against enoyl ACP reductase (InhA) and Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1016/j.bioorg.2018.08.035openalex-snapshot
Pharmacophore mapping, molecular docking, chemical synthesis of some novel pyrrolyl benzamide derivatives and evaluation of their inhibitory activity against enoyl-ACP reductase (InhA) and Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1016/j.bioorg.2018.11.023openalex-snapshot
Synthesis, molecular modeling and BACE-1 inhibitory study of tetrahydrobenzo[b] pyran derivatives
inferred← citeshttps://doi.org/10.1016/j.bioorg.2019.103428openalex-snapshot
Molecular docking, antiproliferative and anticonvulsant activities of swertiamarin isolated from Enicostemma axillare
inferred← citeshttps://doi.org/10.1016/j.bioorg.2026.109942openalex-snapshot
Drug repurposing for skin pigmentation disorders: Discovery of novel tyrosinase inhibitors
inferred← citeshttps://doi.org/10.1016/j.biopha.2015.07.008openalex-snapshot
Homology modeling, binding site identification and docking study of human angiotensin II type I (Ang II-AT1) receptor
inferred← citeshttps://doi.org/10.1016/j.bmc.2008.10.039openalex-snapshot
Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.bmc.2008.11.021openalex-snapshot
Search for new pharmacophores for antimalarial activity. Part I: Synthesis and antimalarial activity of new 2-methyl-6-ureido-4-quinolinamides
inferred← citeshttps://doi.org/10.1016/j.bmc.2011.03.044openalex-snapshot
Synthesis, in silico docking experiments of new 2-pyrrolidinone derivatives and study of their anti-inflammatory activity
inferred← citeshttps://doi.org/10.1016/j.bmc.2011.06.086openalex-snapshot
Ligand-based modelling followed by synthetic exploration unveil novel glycogen phosphorylase inhibitory leads
inferred← citeshttps://doi.org/10.1016/j.bmc.2011.07.003openalex-snapshot
Synthesis and biological evaluation of (±)-benzhydrol derivatives as potent non-nucleoside HIV-1 reverse transcriptase inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.01.031openalex-snapshot
Integrated structure-based activity prediction model of benzothiadiazines on various genotypes of HCV NS5b polymerase (1a, 1b and 4) and its application in the discovery of new derivatives
inferred← citeshttps://doi.org/10.1016/j.bmc.2015.04.057openalex-snapshot
Design, synthesis and biological evaluation of bivalent benzoxazolone and benzothiazolone ligands as potential anti-inflammatory/analgesic agents
inferred← citeshttps://doi.org/10.1016/j.bmc.2015.09.020openalex-snapshot
A novel family of diarylpyrimidines (DAPYs) featuring a diatomic linker: Design, synthesis and anti-HIV activities
inferred← citeshttps://doi.org/10.1016/j.bmc.2017.03.009openalex-snapshot
Structural modifications of diarylpyrimidines (DAPYs) as HIV-1 NNRTIs: Synthesis, anti-HIV activities and SAR
inferred← citeshttps://doi.org/10.1016/j.bmc.2017.04.008openalex-snapshot
Dimeric isoxazolyl-1,4-dihydropyridines have enhanced binding at the multi-drug resistance transporter
inferred← citeshttps://doi.org/10.1016/j.bmc.2017.07.036openalex-snapshot
Structure based drug design of Pim-1 kinase followed by pharmacophore guided synthesis of quinolone-based inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2018.08.012openalex-snapshot
Isoxazolo[3,4-d]pyridazinones positively modulate the metabotropic glutamate subtypes 2 and 4
inferred← citeshttps://doi.org/10.1016/j.bmc.2018.11.032openalex-snapshot
Glycosyl triazoles as novel insect β-N-acetylhexosaminidase OfHex1 inhibitors: Design, synthesis, molecular docking and MD simulations
inferred← citeshttps://doi.org/10.1016/j.bmc.2020.115781openalex-snapshot
10-N-heterocylic aryl-isoxazole-amides (AIMs) have robust anti-tumor activity against breast and brain cancer cell lines and useful fluorescence properties
inferred← citeshttps://doi.org/10.1016/j.bmc.2022.116911openalex-snapshot
10-Alkoxy-anthracenyl-isoxazole analogs have sub-micromolar activity against a Glioblastoma multiforme cell line
inferred← citeshttps://doi.org/10.1016/j.bmcl.2008.08.033openalex-snapshot
Pharmacophore modeling and virtual screening for designing potential PLK1 inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2008.09.107openalex-snapshot
3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2008.10.120openalex-snapshot
Identification of small molecules that inhibit GSK-3β through virtual screening
inferred← citeshttps://doi.org/10.1016/j.bmcl.2008.12.016openalex-snapshot
Insight into the effects of chiral isomers quinidine and quinine on CYP2D6 inhibition
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.09.057openalex-snapshot
Syntheses of sulfated glycopolymers and analyses of their BACE-1 inhibitory activity
inferred← citeshttps://doi.org/10.1016/j.bpc.2010.01.011openalex-snapshot
Comparison of current docking tools for the simulation of inhibitor binding by the transmembrane domain of the sarco/endoplasmic reticulum calcium ATPase
inferred← citeshttps://doi.org/10.1016/j.cbi.2010.04.017openalex-snapshot
Interactions of pyridinium oximes with acetylcholinesterase
inferred← citeshttps://doi.org/10.1016/j.cbi.2015.01.001openalex-snapshot
Ligand and structure-based approaches for the identification of SIRT1 activators
inferred← citeshttps://doi.org/10.1016/j.cbi.2019.05.047openalex-snapshot
Assessment of scoring functions and in silico parameters for AChE-ligand interactions as a tool for predicting inhibition potency
inferred← citeshttps://doi.org/10.1016/j.cbpb.2009.08.008openalex-snapshot
Quercetin-metabolizing CYP6AS enzymes of the pollinator Apis mellifera (Hymenoptera: Apidae)
inferred← citeshttps://doi.org/10.1016/j.cclet.2009.12.017openalex-snapshot
Mechanisms of imidacloprid resistance in Nilaparvata lugens by molecular modeling
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2010.04.076openalex-snapshot
Investigation of the interaction between endocrine disruptor bisphenol A and human serum albumin
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2022.137697openalex-snapshot
Congener-specificity, dioxygenation dependency and association with enzyme binding for biodegradation of polybrominated diphenyl ethers by typical aerobic bacteria: Experimental and theoretical studies
inferred← citeshttps://doi.org/10.1016/j.cjche.2024.01.021openalex-snapshot
Accelerating Factor Xa inhibitor discovery with a de novo drug design pipeline
inferred← citeshttps://doi.org/10.1016/j.csbj.2021.08.023openalex-snapshot
Docking-generated multiple ligand poses for bootstrapping bioactivity classifying Machine Learning: Repurposing covalent inhibitors for COVID-19-related TMPRSS2 as case study
inferred← citeshttps://doi.org/10.1016/j.dmpk.2016.11.005openalex-snapshot
Development of pharmacophore-based classification model for activators of constitutive androstane receptor
inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.10.016openalex-snapshot
An efficient tool for identifying inhibitors based on 3D-QSAR and docking using feature-shape pharmacophore of biologically active conformation – A case study with CDK2/CyclinA
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.01.031openalex-snapshot
Homology modeling of MCH1 receptor and validation by docking/scoring and protein-aligned CoMFA
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.09.030openalex-snapshot
Assessment of the putative binding conformation of a pyrazolopyridine class of inhibitors of MAPKAPK2 using computational studies
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.11.037openalex-snapshot
CoMFA and molecular docking studies of benzoxazoles and benzothiazoles as CYP450 1A1 inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.05.004openalex-snapshot
Homology modeling and atomic level binding study of GABAA receptor with novel enaminone amides
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.08.018openalex-snapshot
Novel structural insights for drug design of selective 5-HT2C inverse agonists from a ligand-biased receptor model
inferred← citeshttps://doi.org/10.1016/j.ejmech.2012.03.032openalex-snapshot
Synthesis, structure–activity relationships, and docking studies of N-phenylarylformamide derivatives (PAFAs) as non-nucleoside HIV reverse transcriptase inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2012.04.004openalex-snapshot
Chiral resolution, absolute configuration assignment and biological activity of racemic diarylpyrimidine CH(OH)-DAPY as potent nonnucleoside HIV-1 reverse transcriptase inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2013.01.011openalex-snapshot
Design, synthesis, biological evaluation and molecular modeling studies of 1-aryl-6-(3,4,5-trimethoxyphenyl)-3( Z )-hexen-1,5-diynes as a new class of potent antitumor agents
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