Linking machine learning and biophysical structural features in drug discovery by Armin Ahmadi, Shivangi Gupta, Vineetha Menon, Jerome Baudry

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Design and Analysis of A New Docking Device for Satellite Docking Ring by Gao Bixiang, Yang Zhen, Qu Pu, Huang Jianbin

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Towards the discovery of molecules with anti-COVID-19 activity: Relationships between screening and docking results by Dmytro Anokhin, Sergiy Kovalenko, Pavlo Trostianko, Alexander Kyrychenko, Anton Zakharov, Tetiana Zubatiuk, Volodymyr Ivanov, Oleg Kalugin

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Beyond Chemistry: Investigating the Physical, Pharmacological, and Computational Aspects of Polyoxometalate Integrated Solid Lipid Nanoparticles for Cancer Treatment by Khan R, Tulain UR, Shah HS, Usman F, Chohan TA, Iqbal J, Kazi M, Ijaz M, Erum A, Malik NS, Mahmood A

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Telomerase inhibiting phytochemicals derived from Blumea eriantha for cancer treatment: A comprehensive computational analysis by Rahil Ummar Faruk Abbu, Shaik Mohammad Abdul Fayaz, Divyashree M S, Raghu Chandrashekhar H, Prasanna Kumar Reddy Gayam, Archana Mahadev Rao

Subjects: “…Molecular docking…”
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In silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivatives by Damião Sampaio de Sousa, Anthony Barbosa Belarmino, Victor Moreira de Oliveira, Francisco Rogênio da Silva Mendes, Emmanuel Silva Marinho, Gabrielle Silva Marinho

Subjects: “…Rotenoids. Molecular docking. In silico.…”
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QSAR modelling and docking analysis of some thiazole analogues as alfa-glucosidase inhibitors by Muhammad Tukur Ibrahim, Adamu Uzairu, Gideon Adamu Shallangwa, Sani Uba

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Naringenin inhibits lipid accumulation by activating the AMPK pathway in vivo and vitro by Xiaoyu Cai, Songxue Wang, Huali Wang, Suwen Liu, Guishan Liu, Huibin Chen, Ji Kang, Hao Wang

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Curcumin: Synthesis optimization and in silico interaction with cyclin dependent kinase by Ahmed Mahmood, Abdul Qadir Muhammad, Imtiaz Shafiq Muhammad, Muddassar Muhammad, Hameed Abdul, Nadeem Arshad Muhammad, Asiri Abdullah M.

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Leveraging computational approaches in identifying novel HER-2 + breast cancer potential therapeutics: integrating virtual screening and molecular dynamics simulation by Olawale Quadri Bolaji, Temitope Isaac Adelusi, Taiwo Ooreoluwa Ojo, Ibrahim Damilare Boyenle, Abdul-Quddus Kehinde Oyedele, Taiwo Temitope Ogunjobi, Adegboye Oyewole Oyaronbi, Sukurat Oluwatoyin Ayoola, Abdeen Tunde Ogunlana

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5,7-Dihydroxyflavone acts on eNOS to achieve hypotensive effects in spontaneously hypertensive rats by Zi-Han Shen, Tongjie Ye, Baozhen Chen, Congchao Wan, Xiaolin Lu, Ting-Hsu Chen, Shuang Lin, Jia-Xin Ye, Liping Xie, Yaw-Syan Fu

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In silico approach in the development of structural analogues of resveratrol with improved distribution in the central nervous system by Mitrović Darko, Pavlović Nebojša

Subjects: “…molecular docking…”
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The inhibition of acne protease by some flavones: DFT, SWISSADMET and molecular docking by Latona Dayo, Taiwo Abiodun, Asibor Yemisi, Olarinoye Funke, Semire Banjo

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KINEMATICS AND WATER TIGHTNESS ANALYSIS OF DOUBLE SPHERICAL SHELL ROTARY DOCKING SKIRT by GONG HaiXia, LIU Zhe, WANG LiQuan, WANG ChenYe

Subjects: “…Docking skirt…”
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Chemical reactivity of alliin and its molecular interactions with the M proteasepro of SARS-CoV-2 by López-Orozco Wendolyne, Mendoza-Huizar Humberto Luis, Álvarez-Romero Giaan Arturo, Torres-Valencia Jesús Martín, Sanchez-Zavala Maricruz

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Theoretical Calculations and Molecular Docking Analysis of 4-(2-(4-Bromophenyl)Hydrazineylidene)-3,5-Diphenyl-4H-Pyrazole Molecule by Ümit Yıldıko, Veysel Tahiroğlu, Mehmet Bağlan, Kenan Gören

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Characterization of the Interaction of a Novel Anticancer Molecule with PMMA, PCL, and PLGA Polymers via Computational Chemistry by Edwar D. Montenegro, Jamylle M. Nunes, Igor F. S. Ramos, Renata G. Almeida, Eufrânio N. da Silva Júnior, Márcia S. Rizzo, Edson C. da Silva-Filho, Alessandra B. Ribeiro, Heurison S. Silva, Marcília P. Costa

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Anti-atherosclerosis potential activity from Alphitobius diaperinus: a molecular docking study on NLRP3 receptor by Firdaus Hasibuan, Erfan Andrianto Aritonang

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Prediction of ADMET profile and anti-inflammatory potential of chamuangone by Sompot Jantarawong, Puripat Wathanaphanit, Pharkphoom Panichayupakaranant, Yutthana Pengjam

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Data-driven score tuning for ChooseLD: A structure-based drug design algorithm with empirical scoring and evaluation of ligand–protein docking predictability by Akihiro Masuda, Daichi Sadato, Mitsuo Iwadate

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