Targeting PD-1/PD-L-1 immune checkpoint inhibition for cancer immunotherapy: success and challenges by Sadique A. Javed, Asim Najmi, Waquar Ahsan, Khalid Zoghebi

“…This article may provide a comprehensive guide to medicinal chemists regarding the potential structural scaffolds required for PD-1/PD-L-1 interaction inhibition.…”
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On the prediction of protein-ligand structural complexes and binding affinities by hybrid statistical scoring function by Oon, Yu Yang

“…The strategy of exploiting the pattern of the formation of protein-ligand interactions from experimental measurements and the resemblance to the common scaffolds shared by these ligands, will point the way when medicinal chemists or pharmacologists are confronted with unknown hits compounds or drug targets. …”
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Chemistry and Biochemistry of Oxygen Therapeutics : From Transfusion to Artificial Blood / by Mozzarelli, Andrea, editor 525728, Bettati, Stefano, editor 525729

“…Chemistry and Biochemistry of Oxygen Therapeutics: From Transfusion to Artificial Blood is an essential reference for clinicians, haematologists, medicinal chemists, biochemists, molecular biologists, biotechnologists and blood substitute researchers.…”

Challenging the Drug-Likeness Dogma for New Drug Discovery in Tuberculosis by Diana Machado, Miriam Girardini, Miguel Viveiros, Marco Pieroni

“…Nevertheless, in the “instruction manual” of medicinal chemists, certain functional groups or certain physicochemical characteristics (i.e., high lipophilicity) are considered red flags to look out for in order to safeguard drug-likeness and avoid attritions in the drug discovery process. …”
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In Silico and In Vitro Investigation of Cytotoxicity and Apoptosis of Acridine/Sulfonamide Hybrids Targeting Topoisomerases I and II by Mohamed Badr, Elshaymaa I. Elmongy, Doaa Elkhateeb, Yasmine S. Moemen, Ashraf Khalil, Hadeer Ali, Reem Binsuwaidan, Feby Awadallah, Ibrahim El Tantawy El Sayed

“…Background: Sulfonamide acridine derivatives have garnered significant attention from medicinal chemists due to their diverse range of biological activities. …”
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QSAR, Molecular Docking, MD Simulation and MMGBSA Calculations Approaches to Recognize Concealed Pharmacophoric Features Requisite for the Optimization of ALK Tyrosine Kinase Inhib... by Rahul D. Jawarkar, Praveen Sharma, Neetesh Jain, Ajaykumar Gandhi, Nobendu Mukerjee, Aamal A. Al-Mutairi, Magdi E. A. Zaki, Sami A. Al-Hussain, Abdul Samad, Vijay H. Masand, Arabinda Ghosh, Ravindra L. Bakal

“…As a result, the current study assists medicinal chemists in prioritizing compounds for experimental detection of anticancer activity, as well as their optimization towards more potent ALK tyrosine kinase inhibitor.…”
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Pharmacological inhibition of the methyltransferases SUV4-20 in cellular models of Friedreich’s ataxia by Maheshwari, S

“…Working in collaboration with medicinal chemists, we were provided with 22 structural derivatives of A-196, in order to determine their effectiveness to increase FXN expression. …”

Navigating into the binding pockets of the HER family protein kinases: discovery of novel EGFR inhibitor as antitumor agent by Liu W, Ning JF, Meng QW, Hu J, Zhao YB, Liu C, Cai L

“…Although so far a number of studies have been reported on the development of third-generation EGFR inhibitors for overcoming the resistance issue, the design procedure largely depends on the intuition of medicinal chemists. Here we retrospectively make a detailed analysis of the 42 EGFR family protein crystal complexes deposited in the Protein Data Bank (PDB). …”
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Linearly ring-fused coumarins: A review of their cancer-fighting attributes by Rana Naeem Jibroo, Yasser Fakri Mustafa

“…The reviewed data may help medicinal chemists create and manufacture functionally active leads using the scaffolds that have been mentioned. …”
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End-to-end sequence-structure-function meta-learning predicts genome-wide chemical-protein interactions for dark proteins. by Tian Cai, Li Xie, Shuo Zhang, Muge Chen, Di He, Amitesh Badkul, Yang Liu, Hari Krishna Namballa, Michael Dorogan, Wayne W Harding, Cameron Mura, Philip E Bourne, Lei Xie

“…Furthermore, in an external validation for the multi-target compound screening, the performance of PortalCG surpassed the rational design from medicinal chemists. Our results also suggest that a differentiable sequence-structure-function deep learning framework, where protein structural information serves as an intermediate layer, could be superior to conventional methodology where predicted protein structures were used for the compound screening. …”
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Synthesis, characterization and biological activity of new azo coumarin compounds by Saeed, Yousif Ismael

“…The development of new heterocyclic based azo dye derivatives is becoming the significant attraction of medicinal chemists. Azo compounds consist of at least a conjugated chromophore azo (-N=N-) group in connection with one or more aromatic or heterocyclic systems. …”
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Machine learning approaches for computer aided drug discovery by Moesser, M

“…I explored different topological fingerprint and autoencoder representations for Bayesian optimisation (BO) and showed that BO is a powerful tool to help medicinal chemists to prioritise which new compounds to make for single-target as well as multi-target optimisation. …”

Extending the DIDEO ontology to include entities from the natural product drug interaction domain of discourse by John Judkins, Jessica Tay-Sontheimer, Richard D. Boyce, Mathias Brochhausen

“…The Center is creating a public database to help researchers (primarly pharmacologists and medicinal chemists) to share and access data, results, and methods from PK-NPDI studies. …”
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Structure-based ligand discovery: elaborating fragment hits in silico by Leung, SH

“…Hit-to-lead development is often driven by the subjective decisions of medicinal chemists. There is growing interest in developing more objective tools to explore the vastness of chemical space. …”