A semiempirical free energy force field with charge‐based desolvation

Huey, Ruth, Morris, Garrett M., Olson, Arthur J., Goodsell, David S.·2007·Journal of Computational Chemistry

DOI 10.1002/jcc.20634

Cited by (1,000)

Items 901–1,000 of 1,000

Development of Highly Potent GAT1 Inhibitors: Synthesis of Nipecotic Acid Derivatives with N‐Arylalkynyl Substituents
Toni A. Lutz, Thomas Wein, Georg C. Höfner, Klaus T. Wanner · 2017 · ChemMedChem
Receptor-guided 3D-QSAR studies, molecular dynamics simulation and free energy calculations of Btk kinase inhibitors
Pavithra Kuruchi Balasubramanian, Anand Balupuri, Heeyoung Kang, Seung Joo Cho · 2017 · BMC Systems Biology
Stereoselective interactions of profen stereomers with human plasma proteins using nano solid phase micro membrane tip extraction and chiral liquid chromatography
Imran Ali, Mohd. Suhail, Zeid A. ALOthman, Ahmad Yacine Badjah · 2018 · Separation and Purification Technology
Effect of molecular properties of the protein-ligand complex on the prediction accuracy of AutoDock
Dinesh Kumar Sriramulu, Sun‐Gu Lee · 2021 · Journal of Molecular Graphics and Modelling
Chiral 1,5-disubstituted 1,3,5-hexahydrotriazine-2-N-nitroimine analogues as novel potent neonicotinoids: Synthesis, insecticidal evaluation and molecular docking studies
Chuanwen Sun, Junwu Zhu, Haifeng Wang, Jia Jin, Jia‐Hua Xing, Dingrong Yang · 2010 · European Journal of Medicinal Chemistry
Antitumor Activities of Ethyl Acetate Extracts fromSelaginella doederleiniiHieronIn VitroandIn Vivoand Its Possible Mechanism
Jiazhi Wang, Juan Li, Ping Zhao, Wentao Ma, Xie-he Feng, Keli Chen · 2015 · Evidence-based Complementary and Alternative Medicine
Development and Characterization of Peptidic Fusion Inhibitors Derived from HIV‐1 gp41 with Partial D ‐Amino Acid Substitutions
Fabrice Gaston, Giovana C. Granados, Sergio Madurga, Francesc Rabanal, Faouzi Lakhdar‐Ghazal, Ernest Giralt, Elmostafa Bahraoui · 2009 · ChemMedChem
Synthesis, molecular modeling, and in vitro screening of monoamine oxidase inhibitory activities of some novel hydrazone derivatives
U. Salgin-Goksen, Nesrin Gökhan-Kelekçi, Samiye Yabanoglu Ciftci, Kemal Yelekçi, Gülberk Uçar · 2013 · Journal of Neural Transmission
Analysis of efficacy of chiral adrenergic agonists
Popat N. Patil, Chenglong Li, Vandana Kumari, J. Paul Hieble · 2008 · Chirality
N-Linked Peptidoresorc[4]arene-Based Receptors as Noncompetitive Inhibitors for α-Chymotrypsin
Ilaria D’Acquarica, Antonella Cerreto, Giuliano Delle Monache, Fabiana Subrizi, Alberto Boffi, Andrea Tafi, Stefano Forli, Bruno Botta · 2011 · The Journal of Organic Chemistry
Molecular Docking Studies of Marine Diterpenes as Inhibitors of Wild-Type and Mutants HIV-1 Reverse Transcriptase
Leonardo Alves Miceli, Valéria Laneuville Teixeira, Helena Carla Castro, Carlos Rangel Rodrigues, Juliana Mello, Magaly Girão Albuquerque, Lúcio Mendes Cabral, Monique de Araújo Brito, Alessandra Mendonça Teles de Souza · 2013 · Marine Drugs
Synthesis, molecular modeling and biological evaluation of β-ketoacyl-acyl carrier protein synthase III (FabH) as novel antibacterial agents
Hongjia Zhang, Di-Di Zhu, Zi-Lin Li, Juan Sun, Hai‐Liang Zhu · 2011 · Bioorganic & Medicinal Chemistry
copulaedas: AnRPackage for Estimation of Distribution Algorithms Based on Copulas
Yasser González-Fernández, Marta Soto · 2014 · Journal of Statistical Software
Normalized Protein–Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening
Song Xia, Yaowen Gu, Yingkai Zhang · 2025 · Journal of Chemical Information and Modeling
Crystallographic, experimental (FT-IR and FT-RS) and theoretical (DFT) investigation, UV–Vis, MEP, HOMO–LUMO and NBO/NLMO of (E)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide
R.R. Saravanan, S. Seshadri, S. Gunasekaran, Rafael Mendoza‐Meroño, Santiago García‐Granda · 2013 · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
An in silico-designed flavone derivative, 6-fluoro-4′-hydroxy-3′,5′-dimetoxyflavone, has a greater anti-human cytomegalovirus effect than ganciclovir in infected cells
Kazuhiro J. Fujimoto, Daiki Nema, Masayuki Ninomiya, Mamoru Koketsu, Hidetaka Sadanari, Masaya Takemoto, Tohru Daikoku, Tsugiya Murayama · 2018 · Antiviral Research
Probing the binding selected metal ions and biologically active substances to the antimicrobial peptide LL-37 using DSC, ITC measurements and calculations
Joanna Makowska, Dariusz Wyrzykowski, Elżbieta Kamysz, Aleksandra Tesmar, Wojciech Kamysz, Lech Chmurzyński · 2019 · Journal of Thermal Analysis and Calorimetry
Synthesis, structural characterization, biological activity, and theoretical studies of some novel thioether‐bridged 2, 6‐disubstituted imidazothiadiazole analogues
Hasan Tunel, Mustafa Er, Hakan Alıcı, Abdurrahman Onaran, Tuncay Karakurt, Hakan Tahtacı · 2021 · Journal of Heterocyclic Chemistry
Synthesis, molecular modeling, and docking studies of a new pyridazinone-acid hydrazone ligand, and its nano metal complexes. Spectroscopy, thermal analysis, electrical properties, DNA cleavage, antitumor, and antimicrobial activities
Maha S.A. Abdelrahman, Fouz M. Omar, Akila Amin Saleh, Mosad A. El‐ghamry · 2021 · Journal of Molecular Structure
Potential of quercetin in combination with antioxidants of different polarity incorporated in oil-in-water nanoemulsions to control enzymatic browning of apples
Ana María Mendoza Wilson, René Renato Balandrán‐Quintana, Miguel A. Valdéz-Covarrubias, José Luis Cabellos · 2022 · Journal of Molecular Structure
Phosphorylation of RNA Polymerase II by CDKC;2 Maintains the Arabidopsis Circadian Clock Period
Takahiro Uehara, Takashi Nonoyama, Kyomi Taki, Keiko Kuwata, Ayato Sato, Kazuhiro J. Fujimoto, Tsuyoshi Hirota, Hiromi Matsuo, Akari E Maeda, Azusa Ono et al. · 2022 · Plant and Cell Physiology
Discovery of a New Chemoeffector for Escherichia coli Chemoreceptor Tsr and Identification of a Molecular Mechanism of Repellent Sensing
Xi Chen, Shuangyu Bi, Xiaomin Ma, Victor Sourjik, Luhua Lai · 2022 · ACS Bio & Med Chem Au
An overview of recent advances and challenges in predicting compound-protein interaction (CPI)
Yanbei Li, Zhehuan Fan, Jingxin Rao, Zhiyi Chen, Qinyu Chu, Mingyue Zheng, Xutong Li · 2023 · Medical Review
Spectroscopic (FT-IR, FT-Raman, NMR and UV–vis), quantum calculation, molecular structure, solvent interaction, ADME and molecular docking investigation on 4-oxo-4h-1-benzopyran-2-carboxylic acid
M. Ishwariya, Sivaranjani Tamilmani, S. Suresh, S. Periandy, S. Soundhariya · 2024 · Journal of Molecular Structure
DARC 2.0: Improved Docking and Virtual Screening at Protein Interaction Sites
Ragul Gowthaman, Sergey Lyskov, John Karanicolas · 2015 · PLoS ONE
Interaction of P-glycoprotein with anti-tumor drugs: the site, gate and pathway
Junqiao Zhang, Debing Li, Tianyang Sun, Lijun Liang, Qi Wang · 2015 · Soft Matter
Spectroscopic Studies of the Supramolecular Interactions Between Uracil and 5-Hydroxy-6-Methyluracil with Bovine Serum Albumin and its Bilirubin Complex
Alexey V. Solomonov, E. V. Rumyantsev, Sergey P. Ivanov, Boris A. Kochergin, Elena Vladimirovna Antina · 2013 · The Protein Journal
Regulation of intraocular pressure in mice: Structural analysis of dopaminergic and serotonergic systems in response to cabergoline
Chiara Bianca Maria Platania, Gian Marco Leggio, Filippo Drago, Salvatore Salomone, Claudio Bucolo · 2013 · Biochemical Pharmacology
Interaction of Glycyrrhizin and Glycyrrhetinic Acid with DNA
Shohreh Nafisi, Mahyar Bonsaii, Firouzeh Manouchehri, Khosrou Abdi · 2011 · DNA and Cell Biology
Blind docking method combining search of low‐resolution binding sites with ligand pose refinement by molecular dynamics‐based global optimization
Yury N. Vorobjev · 2009 · Journal of Computational Chemistry
Synthesis, crystal structures, and urease inhibition studies of two new Schiff-base copper complexes derived fromn-butylamine
Yuguang Li, Zuowen Li, Yang Liu, Xiongwei Dong, Yongming Cui · 2011 · Journal of Coordination Chemistry
Structure- and Ligand-Based Virtual Screening Identifies New Scaffolds for Inhibitors of the Oncoprotein MDM2
Douglas R. Houston, Li-Hsuan Yen, Simon B. Pettit, Malcolm D. Walkinshaw · 2015 · PLoS ONE
Small molecule inhibitors of SHP2 tyrosine phosphatase discovered by virtual screening
Zhi-Hong Yu, Lan Chen, Li Wu, Sijiu Liu, Lina Wang, Zhong‐Yin Zhang · 2011 · Bioorganic & Medicinal Chemistry Letters
Synthesis and biological evaluation of some novel resveratrol amide derivatives as potential anti-tumor agents
Risheng Yao, Xiaoqin Lu, Qiu-Xiang Guan, Lei Zheng, Xiang Lü, Ban‐Feng Ruan · 2012 · European Journal of Medicinal Chemistry
Mechanisms of Action of Novel Influenza A/M2 Viroporin Inhibitors Derived from Hexamethylene Amiloride
Pouria H. Jalily, Jodene Eldstrom, Scott C. Miller, Daniel Kwan, Sheldon Tai, Doug T. H. Chou, Masahiro Niikura, Ian Tietjen, David Fedida · 2016 · Molecular Pharmacology
Understanding the Phosphorylation Mechanism by Using Quantum Chemical Calculations and Molecular Dynamics Simulations
Weiwei Han, Jingxuan Zhu, Song Wang, Dong He Xu · 2016 · The Journal of Physical Chemistry B
Response surface methodology in drug design: A case study on docking analysis of a potent antifungal fluconazole
Fatemeh Bohlooli, Saghi Sepehri, Nima Razzaghi‐Asl · 2017 · Computational Biology and Chemistry
Comparison of the oxidation of carcinogenic aristolochic acid I and II by microsomal cytochromes P450 in vitro: experimental and theoretical approaches
Václav Martínek, František Bárta, Petr Hodek, Eva Frei, Heinz H. Schmeiser, Volker Manfred Arlt, Marie Stiborová · 2017 · Monatshefte für Chemie - Chemical Monthly
Buthionine sulfoximine is a multitarget inhibitor of trypanothione synthesis in Trypanosoma cruzi
Citlali Vázquez, Marlen Mejia‐Tlachi, Zabdi González‐Chávez, Aketzalli Silva, José S. Rodríguez‐Zavala, Rafael Moreno‐Sánchez, Emma Saavedra · 2017 · FEBS Letters
Estrogen receptor sensing in living cells by a high affinity turn-on fluorescent probe
Lu Yang, Qiuyu Meng, Zhiye Hu, Wentao Ning, Jie Zheng, Chune Dong, Hai‐Bing Zhou · 2018 · Sensors and Actuators B Chemical
Multi-objective ligand-protein docking with particle swarm optimizers
José García-Nieto, Esteban López-Camacho, María Jesús García-Godoy, Antonio Jesús Nebro, José Francisco Aldana-Montes · 2018 · Swarm and Evolutionary Computation
Synthesis, molecular structure, quantum chemical analysis, spectroscopic and molecular docking studies of N-(Morpholinomethyl) succinimide using DFT method
K. Sarojinidevi, Palaniappan Subramani, Mani Jeeva, N. Sundaraganesan, Maria SusaiBoobalan, G. VenkatesaPrabhu · 2018 · Journal of Molecular Structure
Interaction of ceftriaxone and rutin with human serum albumin. WaterLOGSY-NMR and molecular docking study
Elena A. Ermakova, Alena G. Danilova, Bulat I. Khairutdinov · 2019 · Journal of Molecular Structure
Synthesis of a 1,2,3-bistriazole derivative of embelin and evaluation of its effect on high-fat diet fed-streptozotocin-induced type 2 diabetes in rats and molecular docking studies
Antony Stalin, Subramani Kandhasamy, Balakrishnan Senthamarai Kannan, Rama Shanker Verma, Savarimuthu Ignacimuthu S.J., Yrjälä Kim, Qingsong Shao, Yuan Chen, Palani Perumal · 2020 · Bioorganic Chemistry
Molecular insight into isoform specific inhibition of PI3K-α and PKC-η with dietary agents through an ensemble pharmacophore and docking studies
Baki Vijaya Bhaskar, Aluru Rammohan, Munichandra Babu Tirumalasetty, Gui Yu Zheng, Weibin Chen, Wudayagiri Rajendra, Grigory V. Zyryanov, Wei Gu · 2021 · Scientific Reports
How can the cisplatin analogs with different amine act on DNA during cancer treatment theoretically?
Arezo Rahiminezhad, Mahboube Eslami Moghadam, Adeleh Divsalar, Abdul Wahid Mesbah · 2021 · Journal of Molecular Modeling
Preliminary Characterization and In Vivo Studies of Structurally Identical 18F- and 125I-Labeled Benzyloxybenzenes for PET/SPECT Imaging of β-Amyloid Plaques
Yanping Yang, Xiaoyang Zhang, Mengchao Cui, Jinming Zhang, Zhide Guo, Yesen Li, Xianzhong Zhang, Jiapei Dai, Boli Liu · 2015 · Scientific Reports
Identification of a Negative Allosteric Site on Human α4β2 and α3β4 Neuronal Nicotinic Acetylcholine Receptors
Ryan E. Pavlovicz, Brandon J. Henderson, Andrew B. Bonnell, R. Thomas Boyd, Dennis B. McKay, Chenglong Li · 2011 · PLoS ONE
Design, synthesis and biological evaluation of novel estrogen-derived steroid metal complexes
Xinlong Zhang, Ziqing Zuo, Juan Tang, Kai Wang, Caihua Wang, Weiyan Chen, Changhao Li, Wen Fang Xu, Xiaolin Xiong, Kangxiang Yuntai et al. · 2013 · Bioorganic & Medicinal Chemistry Letters
Probing the human estrogen receptor-α binding requirements for phenolic mono- and di-hydroxyl compounds: A combined synthesis, binding and docking study
Christopher McCullough, Terrence S. Neumann, Gone Jayapal Reddy, Zhengjie He, Christian Herrild, Julie L. Wondergem, Rajesh K. Pandey, William A. Donaldson, Daniel S. Sem · 2013 · Bioorganic & Medicinal Chemistry
Estradiol dimers as a new class of steroid sulfatase reversible inhibitors
Diane Fournier, Donald Poirier · 2008 · Bioorganic & Medicinal Chemistry Letters
Inclusion complexes of propiconazole nitrate with substituted β-cyclodextrins: the synthesis and in silico and in vitro assessment of their antifungal properties
Bogdan Minea, Narcisa Laura Marangoci, Dragos Peptanariu, Irina Roșca, Valentin Năstasă, Andreia Corciovă, Cristian–Dragos Varganici, Alina Florica Nicolescu, Adrian Fifere, Andrei Neamțu et al. · 2015 · New Journal of Chemistry
Biotransformation of prednisone and dexamethasone by cytochrome P450 based systems – Identification of new potential drug candidates
Natalia Putkaradze, Flora Marta Kiss, Daniela Schmitz, Josef Zapp, Michael Christopher Hutter, Rita Bernhardt · 2016 · Journal of Biotechnology
Docking Simulations Exhibit Bortezomib and other Boron-containing Peptidomimetics as Potential Inhibitors of SARS-CoV-2 Main Protease
Iván Ricardo Vega Valdez, Melvin Nadir Rosalez, José Martín Santiago-Quintana, Farfán-García Eunice D., Marvin Antonio Soriano-Ursua · 2020 · Current Chemical Biology
Nicotinic Agonist Binding Site Mapped by Methionine- and Tyrosine-Scanning Coupled with Azidochloropyridinyl Photoaffinity Labeling
Motohiro Tomizawa, Todd T. Talley, John F. Park, David A. Maltby, Katalin F. Medzihradszky, Kathleen A. Durkin, José Manuel Cornejo‐Bravo, Alma L. Burlingame, John E. Casida, Palmer Taylor · 2009 · Journal of Medicinal Chemistry
Discovery of a novel protein kinase B inhibitor by structure-based virtual screening
José L. Medina‐Franco, Marc A. Giulianotti, Yongping Yu, Liangliang Shen, Libo Yao, Narender Pal Singh · 2009 · Bioorganic & Medicinal Chemistry Letters
Technical phosphoproteomic and bioinformatic tools useful in cancer research
Elena López‐Camacho, Jan‐Jaap Wesselink, Isabel López, Jesús Mendieta, Paulino Gómez‐Puertas, S Rodríguez-Muñoz · 2011 · Journal of Clinical Bioinformatics
Docking and DFT Studies to explore the Topoisomerase II ATP Pocket employing 3-Substituted 2,6-Piperazindiones for drug design
José Correa‐Basurto, Fernando Rafael Ramos-Morales, Myrna H. Matus, Martha Cecilia Rosales‐Hernández, Teresa Mancilla, J. Trujillo-Ferrara, Ian Ilizaliturri‐Flores · 2012 · Molecular Simulation
Correlation between initial biodegradability determined by docking studies and structure of alkylbenzene sulfonates: A new tool for intelligent design of environmentally friendly anionic surfactants
María Antonela Zígolo, Verónica Patricia Irazusta, Verónica Beatriz Rajal · 2020 · The Science of The Total Environment
Modeling and simulation study to identify threonine synthase as possible drug target in Leishmania major
Rohan J. Meshram, Kamini T. Bagul, Snehal Aouti, Akshay M. Shirsath, Harleen Duggal, Rajesh Nivarti Gacche · 2020 · Molecular Diversity
Novel Small-Molecule Scaffolds as Candidates against the SARS Coronavirus 2 Main Protease: A Fragment-Guided in Silico Approach
Teresa L. Augustin, Roxanna Hajbabaie, Matthew Thomas Harper, Taufiq Rahman · 2020 · Molecules
Pharmacological Characterization of µ-Opioid Receptor Agonists with Biased G Protein or β-Arrestin Signaling, and Computational Study of Conformational Changes during Receptor Activation
Justyna Piekielna‐Ciesielska, Roberto Artali, Ammar A.H. Azzam, David George Lambert, Alicja Kluczyk, Luca Gentilucci, Anna Ewa Janecka · 2020 · Molecules
Design and Synthesis of Novel Tacrine–Indole Hybrids As Potential Multitarget-Directed Ligands for the Treatment of Alzheimer's Disease
Slávka Hamuľaková, Z Kudlicková, Ladislav Janovec, Roman Mezencev, Zachery J. Deckner, Yury O. Chernoff, Jana Janočková, Veronika Ihnatova, Petr Bzonek, Nikola Novakova et al. · 2021 · Future Medicinal Chemistry
Design, synthesis and biological evaluation of novel (E)-2-benzylidene-N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)hydrazine-1-carboxamide derivatives as α-glucosidase inhibitors
Jinhe Zhang, Hong-Xu Xie, Yue Li, Kaiming Wang, Zhiling Song, Kongkai Zhu, Lei Fang, Juan Zhang, Cheng‐Shi Jiang · 2021 · Bioorganic & Medicinal Chemistry Letters
In Silico Elucidation of Potent Inhibitors from Natural Products for Nonstructural Proteins of Dengue Virus
Bibek Raj Bhattarai, Bikash Adhikari, Saroj Basnet, Asmita Shrestha, Rishab Marahatha, Babita Aryal, Binod Rayamajhee, Pramod Poudel, Niranjan Parajuli · 2022 · Journal of Chemistry
HR-LCMS assisted phytochemical screening and an assessment of anticancer activity of Sargassum Squarrossum and Dictyota Dichotoma using in vitro and molecular docking approaches
Mohini Anandrao Salunke, Balaji Sopanrao Wakure, Pravin Wakte · 2022 · Journal of Molecular Structure
MHY4571, a novel diarylcyclohexanone derivative, exerts anti-cancer activity by regulating the PKA-cAMP-response element-binding protein pathway in squamous cell lung cancer
Jae Heun Chung, Ho Jung Choi, Yong Jung Kang, Yun Seong Kim, Sang‐Yull Lee, Ryuk Jun Kwon, Han-Sol Jeong, Su-Jung Park, Yeongmu Jeong, Dongwan Kang et al. · 2022 · Experimental Hematology and Oncology
4-(3-Phenyl-4-(3,4,5-trimethoxybenzoyl)-1 H -pyrrol-1-yl)benzenesulfonamide, a Novel Carbonic Anhydrase and Wnt/β-Catenin Signaling Pathway Dual-Targeting Inhibitor with Potent Activity against Multidrug Resistant Cancer Cells
Domiziana Masci, Michela Puxeddu, Laura Di Magno, Michele D’Ambrosio, Anastasia Parisi, Marianna Nalli, Ruoli Bai, Antonio Coluccia, Pietro Sciò, Viviana Orlando et al. · 2023 · Journal of Medicinal Chemistry
Computational analysis and biological investigation of cellulose acetate: PED, HOMO–LUMO, MEP and molecular docking
Parvaneh Shafieyoon, Shahla Khalili, Ebrahim Mehdipour, Saied Nouri Khorasani · 2024 · Results in Chemistry
Synthesis, cytotoxic evaluation, and molecular docking study of 4,5-diaryl-thiazole-2-thione analogs of combretastatin A-4 as microtubule-binding agents
Marjan Salehi, Seyed Nasser Ostad, Gholam Hossein Riazi, Amir Assadieskandar, Tayebeh Cheraghi-shavi, Abbas Shafiee, Mohsen Amini · 2013 · Medicinal Chemistry Research
In silico screening of epidermal growth factor receptor (EGFR) in the tyrosine kinase domain through a medicinal plant compound database
Orathai Sawatdichaikul, Supa Hannongbua, Chak Sangma, Peter Wolschann, Kiattawee Choowongkomon · 2011 · Journal of Molecular Modeling
Synthesis and molecular modelling studies of novel carbapeptide analogs for inhibition of HIV-1 protease
Sachin A. Pawar, Amit M. Jabgunde, Patrick Govender, Glenn E. M. Maguire, Hendrik Gerhardus Kruger, Raveen Parboosing, Mahmoud E. S. Soliman, Yasien Sayed, Dilip D. Dhavale, Thavendran Govender · 2012 · European Journal of Medicinal Chemistry
Design of novel nicotinamides as potent and selective monoamine oxidase a inhibitors
Lei Shi, Ying Yang, Zi-Lin Li, Zhen-Wei Zhu, Changhong Liu, Hai‐Liang Zhu · 2010 · Bioorganic & Medicinal Chemistry
Selective and visible-light-driven profenofos sensing with calixarene receptors on TiO2 nanotube film electrodes
Huijie Shi, Guohua Zhao, Tongcheng Cao, Meichuan Liu, Chong Guan, Xiaofeng Huang, Zhiliang Zhu, Nianjun Yang, Oliver Aneurin Williams · 2012 · Electrochemistry Communications
Identification of putative steroid-binding sites in human ABCB1 and ABCG2
Sergio Mares‐Sámano, Raj Kumar Singh Badhan, Jeffrey I. Penny · 2009 · European Journal of Medicinal Chemistry
Assessment of new cationic porphyrin binding to plasma proteins by planar microarray and spectroscopic methods
Aram Gyulkhandanyan, Lusine Gyulkhandanyan, Robert K. Ghazaryan, Fabrice Fleury, Marie Angelini, Grigor Gyulkhandanyan, Vehary A. Sakanyan · 2012 · Journal of Biomolecular Structure and Dynamics
A Hybrid Structure/Pharmacophore‐Based Virtual Screening Approach to Design Potential Leads: A Computer‐Aided Design of S outh A frican HIV ‐1 Subtype C Protease Inhibitors
Mahmoud E. S. Soliman · 2013 · Drug Development Research
Exploring the 2- and 5-positions of the pyrazolo[4,3-d]pyrimidin-7-amino scaffold to target human A1 and A2A adenosine receptors
Lucia Squarcialupi, Matteo Falsini, Daniela Catarzi, Flavia Varano, Marco Betti, Katia Varani, Fabrizio Vincenzi, Diego Dal Ben, Catia Lambertucci, Rosaria Volpini et al. · 2016 · Bioorganic & Medicinal Chemistry
Structure–function analysis for the hydroxylation of Δ4 C21‐steroids by the myxobacterial CYP260B1
S. G. Salamanca-Pinzon, Yogan Khatri, Yvonne Carius, Lena Keller, Rolf Müller, C. Roy D. Lancaster, Rita Bernhardt · 2016 · FEBS Letters
Molecular docking and structural analysis of non-opioid analgesic drug acemetacin with halogen substitution: A DFT approach
D.R. Leenaraj, Devarasu Manimaran, Isaac Hubert Joe · 2016 · Journal of Molecular Structure
3D-QSAR and molecular docking studies on HIV protease inhibitors
Jian‐Bo Tong, Wu Yingji, Min Bai, Zhan Pei · 2016 · Journal of Molecular Structure
Redox-active metal complexes with 2,2′-dipicolylamine containing ferrocenyl moiety: Synthesis, electrochemical behavior and biological activity
Elena Rudol'fovna Milaeva, V. Yu. Tyurin, Dmitry B. Shpakovsky, Anna A. Moiseeva, Yulia A. Gracheva, Taisiya A. Antonenko, Viktoria V. Maduar, Dmitry I. Osolodkin, Vladimir A. Palyulin, E. F. Shevtsova · 2017 · Journal of Organometallic Chemistry
A peptidomimetic with a chiral switch is an inhibitor of epidermal growth factor receptor heterodimerization
Shanthi Kanthala, Yu Liu, Sitanshu S. Singh, Rushikesh V. Sable, Sandeep Pallerla, Seetharama D. S. Jois · 2017 · Oncotarget
Regiospecific Isomerization of 2‐Benzoxazinon‐2‐yl Benzoic Acid Toward Some Nitrogen Nucleophiles as Environmental Insecticide
Maher Abdel Aziz El-Hashash, Sameh A. Rizk, Abeer M. El‐Naggar, Mohamed G. Elbanna · 2017 · Journal of Heterocyclic Chemistry
Reaction mechanism of the bioluminescent protein mnemiopsin1 revealed by X-ray crystallography and QM/MM simulations
Maryam Molakarimi, Michael A. Gorman, Ammar Mohseni, Zaiddodine Pashandi, Majid Taghdir, Hossein Naderi‐Manesh, Reza H. Sajedi, Michael W. Parker · 2018 · Journal of Biological Chemistry
A molecular dynamics based investigation reveals the role of rare Ribonuclease 4 variants in amyotrophic lateral sclerosis susceptibility
Aditya Kumar Padhi, James Gomes · 2018 · Mutation research. Fundamental and molecular mechanisms of mutagenesis
Synthesis, Characterization, Molecular Docking, and Anticancer Evaluation of 4‐Thiazolidinone Analogues
Md. Mushtaque, Fernando Avecilla, Zubair Bin Hafeez, Mohammad Moshahid A. Rizvi · 2019 · Journal of Heterocyclic Chemistry
Rescoring Virtual Screening Results with the MM-PBSA Methods: Beware of Internal Dielectric Constants
Xiao Hu, Alessandro Contini · 2019 · Journal of Chemical Information and Modeling
Could Dissecting the Molecular Framework of β‑Lactam Integrin Ligands Enhance Selectivity?
Giulia Martelli, Monica Baiula, Alberto Caligiana, Paola Galletti, Luca Gentilucci, Roberto Artali, Santi Mario Spampinato, Daria Giacomini · 2019 · Journal of Medicinal Chemistry
Interaction of selected biomolecules and metabolites with amyloidogenic proteins
Debanjan Kundu, Umesh, Vikash Kumar Dubey · 2020 · Journal of Biomolecular Structure and Dynamics
Footprinting of Inhibitor Interactions of In Silico Identified Inhibitors of Trypanothione Reductase of Leishmania Parasite
Santhosh Venkatesan, Vikash Kumar Dubey · 2012 · The Scientific World JOURNAL
Synthesis, biological evaluation, and docking studies of gigantol analogs as calmodulin inhibitors
Adelfo Reyes‐Ramírez, Martha Leyte‐Lugo, Mario Figueroa, Trinidad Serrano‐Alba, Martín González‐Andrade, Rachel Mata · 2011 · European Journal of Medicinal Chemistry
Comparative Docking Assessment of Glucokinase Interactions with its Allosteric Activators
Vandana Kumari, Chenglong Li · 2008 · Current Chemical Genomics
Investigation on the 1,6-naphthyridine motif: discovery and SAR study of 1H-imidazo[4,5-h][1,6]naphthyridin-2(3H)-one-based c-Met kinase inhibitors
Yong Wang, Zhongliang Xu, Jing Ai, Peng Xia, Jianping Lin, Yinchun Ji, Meiyu Geng, Ya‐Qiu Long · 2012 · Organic & Biomolecular Chemistry
Contribution of 2D and 3D Structural Features of Drug Molecules in the Prediction of Drug Profile Matching
Ágnes Peragovics, Zoltán Simon, Ildikó Brandhuber, Balázs Jelinek, Péter Hári, Csaba Hetényi, Pál Czobor, András Málnási‐Csizmadia · 2012 · Journal of Chemical Information and Modeling
Regioselective Acetylation of C21 Hydroxysteroids by the Bacterial Chloramphenicol Acetyltransferase I
Azzam Abdulsattar Mosa, Michael Christopher Hutter, Josef Zapp, Rita Bernhardt, Frank Hannemann · 2015 · ChemBioChem
Study on the inhibitory mechanism and binding mode of the hydroxycoumarin compound NSC158393 to HIV‐1 integrase by molecular modeling
Ming Liu, Xiao Jing Cong, Ping Li, Jianjun Tan, Wei Zu Chen, Cun Xin Wang · 2009 · Biopolymers
Absolute Configuration of Acremoxanthone C, a Potent Calmodulin Inhibitor from Purpureocillium lilacinum
Abraham Madariaga‐Mazón, Martín González‐Andrade, María del Carmen González, Anthony E. Glenn, Carlos Martín Cerda-García-Rojas, Rachel Mata · 2013 · Journal of Natural Products
A study on platinum( iv ) species containing an estrogen receptor modulator to reverse tamoxifen resistance of breast cancer
Weiwei Hu, Jian Zhao, Wuyang Hua, Shaohua Gou · 2017 · Metallomics
A study of the effects of substituents on the selectivity of the binding of N-arylaminomethylene malonate inhibitors to DHODH
Deborah Cowen, Paul T. P. Bedingfield, Glenn A. McConkey, Colin W. G. Fishwick, A. Peter Johnson · 2009 · Bioorganic & Medicinal Chemistry Letters