Drug Design

Rice University chemists want to make a point: Nitrogen atoms are for squares. The nitrogens are the point. The squares are the frames that carry them. These molecules are called azetidines, and they can be used as building blocks in drug design. The Rice lab of chemist László Kürti introduced its a more

Merck announced a collaboration agreement with Iktos, for the use of its generative modelling artificial intelligence (AI) technology, in order to facilitate the rapid and cost-effective discovery and design of promising new compounds. “This agreement is another illustration of how we aim to enrich more

Routes to making life-saving medications and other pharmaceutical compounds are among the most carefully protected trade secrets in global industry. Building on recent work programming computers to identify synthetic pathways leading to pharmaceutically complex molecules, researchers in Poland and S 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