Drug Design

Prof. Alexandre Tkatchenko and his research team at the University of Luxembourg have been awarded grants totalling 500,000 euros to conduct research in the emerging field of machine learning methods for chemical discoveries. The discovery and formulation of new drugs, antivirals, antibiotics and in more

Currently, various therapeutic compounds in the market, such as proteins, enzymes, and amino acids, are "chiral compounds"--molecules with two structures that are "mirror" images of each other but cannot be superimposed. Although the two variants of the molecule, also called "enantiomers," are struc more

Researchers at the University of Bristol are pioneering the use of virtual reality (VR) as a tool to design the next generation of drug treatments. The findings, published in the journal PLOS ONE describe how researchers used VR to understand how common medications work on a molecular level. Many dr more

Publication date: August 2018 Source:Computational Biology and Chemistry, Volume 75 Author(s): Tahmeena Khan, Rumana Ahmad, Iqbal Azad, Saman Raza, Seema Joshi, Abdul Rahman Khan The present paper deals with in silico evaluation of 32 virtually designed transition metal complexes o more

Publication date: Available online 4 June 2018 Source:Computational Biology and Chemistry Author(s): Yaping Li, Jiale Peng, Yeheng Zhou, Penghua Li, Yingying Li, Xingyong Liu, Abu Nasar Siddique, Li Zhang, Zhili Zuo Checkpoint kinase 1 (Chk1), a serine/threonine protein kinas more

Publication date: August 2018 Source:Computational Biology and Chemistry, Volume 75 Author(s): Abdullahi Ibrahim Uba, Kemal Yelekçi Human histone deacetylase 6 (HDAC6) has been shown to play a major role in oncogenic cell transformation via deacetylation of α-tubulin, making it a viable ta more