Results 81 to 90 of about 4,190,416 (396)

Molecular Docking for Predictive Toxicology

, 2018
Molecular docking is an in silico method widely applied in drug discovery programs to predict the binding mode of a given molecule interacting with a specific biological target. This computational technique is today emerging also in the field of predictive toxicology for regulatory purposes, being for instance successfully applied to develop ...
Trisciuzzi, Daniela, Alberga, Domenico, Leonetti, Francesco, Novellino, Ettore, Nicolotti, Orazio, Mangiatordi, Giuseppe F.   +5 more
openaire   +3 more sources

A combined computational-experimental approach to define the structural origin of antibody recognition of sialyl-Tn, a tumor-associated carbohydrate antigen. [PDF]

, 2018
Anti-carbohydrate monoclonal antibodies (mAbs) hold great promise as cancer therapeutics and diagnostics. However, their specificity can be mixed, and detailed characterization is problematic, because antibody-glycan complexes are challenging to ...
Amon, Ron, Chen, Xi, Fleishman, Sarel J, Glushka, John N, Grant, Oliver C, Leviatan Ben-Arye, Shani, Makeneni, Spandana, Marshanski, Tal, Nivedha, Anita K, Norn, Christoffer, Padler-Karavani, Vered, Woods, Robert J, Yu, Hai   +12 more
core   +2 more sources

AMDock: a versatile graphical tool for assisting molecular docking with Autodock Vina and Autodock4

Biology Direct, 2020
AMDock (Assisted Molecular Docking) is a user-friendly graphical tool to assist in the docking of protein-ligand complexes using Autodock Vina and AutoDock4, including the option of using the Autodock4Zn force field for metalloproteins. AMDock integrates
Mario S. Valdés-Tresanco, Mario E. Valdés-Tresanco, P. A. Valiente, E. Moreno   +3 more
semanticscholar   +1 more source

Review on the use of Molecular Docking as the First Line Tool in Drug Discovery and Development

Indian Journal of Pharmaceutical Sciences, 2022
Molecular docking has now become a novel approach for drug discovery in recent years. Computer-aided drug design is an area that is rapidly growing and has seen many successes. Many big pharmaceutical industries, academic resources and research personnel
R. Sahoo, S. Pattanaik, G. Pattnaik, S. Mallick, R. Mohapatra   +4 more
semanticscholar   +1 more source

Cover, Content, and Editorial Note from J Mol Docking Vol. 1 No. 2 December 2021

Journal of Molecular Docking, 2021
Assalamu’alaikum Wr. Wb. Alhamdulillahirabbil ‘alamin. After a long wait for almost one year from the first planned, the new scientific journal of the Department of Pharmacy Universitas Muhammadiyah Palangkaraya can be published. This scientifc journal
Chief Editor of J Mol Docking
doaj   +1 more source

Multi-scale Iterative Refinement towards Robust and Versatile Molecular Docking [PDF]

arXiv, 2023
Molecular docking is a key computational tool utilized to predict the binding conformations of small molecules to protein targets, which is fundamental in the design of novel drugs. Despite recent advancements in geometric deep learning-based approaches leading to improvements in blind docking efficiency, these methods have encountered notable ...
arxiv  

Phytochemical Molecules Binding with the Proteins of Mycolic Acid Synthesis Pathway of Mycobacterium tuberculosis

Journal of Molecular Docking, 2022
Resistance against anti-tubercular drugs is a significant problem. This elucidates the need for novel drug targets. Altering and targeting the enzymes involved in cell wall synthesis led to fatal damage to the bacterial cell. Mycolic acids are critically
Rishabh Gaur, Praveen Kumar Anand
doaj   +1 more source

An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study

Journal of Biomolecular Structure and Dynamics, 2020
A new strain of a novel infectious disease affecting millions of people, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has recently been declared as a pandemic by the World Health Organization (WHO).
Sourav Das, Sharat Sarmah, Sona Lyndem, Atanu Singha Roy   +3 more
semanticscholar   +1 more source

Pharmacokinetics and drug-likeness of antidiabetic flavonoids: Molecular docking and DFT study

PLoS ONE, 2021
Computer aided toxicity and pharmacokinetic prediction studies attracted the attention of pharmaceutical industries as an alternative means to predict potential drug candidates.
Mamaru Bitew, Tegene Desalegn, T. Demissie, A. Belayneh, Milkyas Endale, R. Eswaramoorthy   +5 more
semanticscholar   +1 more source

Alantolactone: A Potential Multitarget Drug candidate for Prevention of SARS-CoV-2 Cell Entry

Journal of Molecular Docking, 2022
The novel strain of coronavirus, SARS-CoV-2, has spread adverse effects on human health with high mortality rates worldwide. SARS-CoV-2 is a severe respiratory disease expressed through positive single stranded RNA enveloped virus.
Erum Zafar, Zainab Ahsan, Muhammad Faisal Maqbool, Aqsa Zaman, Sameena Gul, Amara Maryam, Muhammad Khan, Hafiz Abdullah Shakir, Muhammad Irfan   +8 more
doaj   +1 more source