Farnesyltransferase inhibitors: a comprehensive review based on quantitative structural analysis
Farnesyltransferase inhibitors (FTIs) have mainly been used in cancer therapy. However,
more recently, investigations on these inhibitors revealed that FTIs can be used for the …
more recently, investigations on these inhibitors revealed that FTIs can be used for the …
Structure activity relationship of key heterocyclic anti-angiogenic leads of promising potential in the fight against cancer
Pathological angiogenesis is a hallmark of cancer; accordingly, a number of anticancer FDA-
approved drugs act by inhibiting angiogenesis via different mechanisms. However, the …
approved drugs act by inhibiting angiogenesis via different mechanisms. However, the …
Pharmacophore and structure-based drug design, molecular dynamics and admet/tox studies to design novel potential pad4 inhibitors
We have used docking (GLIDE), pharmacophore modeling (Discovery Studio), long
trajectory molecular dynamics (Discovery Studio) and ADMET/Tox (QikProp and DEREK) to …
trajectory molecular dynamics (Discovery Studio) and ADMET/Tox (QikProp and DEREK) to …
Computer-aided drug design combined network pharmacology to explore anti-SARS-CoV-2 or anti-inflammatory targets and mechanisms of Qingfei Paidu Decoction …
Z Wang, J Zhan, H Gao - Frontiers in Immunology, 2022 - frontiersin.org
Introduction Coronavirus Disease-2019 (COVID-19) is an infectious disease caused by
SARS-CoV-2. Severe cases of COVID-19 are characterized by an intense inflammatory …
SARS-CoV-2. Severe cases of COVID-19 are characterized by an intense inflammatory …
Experimental and computational approaches to improve binding affinity in chemical biology and drug discovery
A Nayarisseri - Current Topics in Medicinal Chemistry, 2020 - ingentaconnect.com
Drug discovery is one of the most complicated processes and establishment of a single drug
may require multidisciplinary attempts to design efficient and commercially viable drugs. The …
may require multidisciplinary attempts to design efficient and commercially viable drugs. The …
Is chemical synthetic accessibility computationally predictable for drug and lead-like molecules? A comparative assessment between medicinal and computational …
P Bonnet - European journal of medicinal chemistry, 2012 - Elsevier
The design of lead and drug-like molecules with expected desired properties and feasible
chemical synthesis is one of the main objectives of computational and medicinal chemists …
chemical synthesis is one of the main objectives of computational and medicinal chemists …
Develo** an in silico pipeline for faster drug candidate discovery: virtual high throughput screening with the signature molecular descriptor using support vector …
JJF Chen, DP Visco Jr - Chemical Engineering Science, 2017 - Elsevier
Drug candidates make up a small portion of all possible compounds. To identify the
candidates, traditional drug discovery methods like high-throughput screening test …
candidates, traditional drug discovery methods like high-throughput screening test …
Identifying novel factor XIIa inhibitors with PCA-GA-SVM developed vHTS models
JJF Chen, DP Visco Jr - European Journal of Medicinal Chemistry, 2017 - Elsevier
There currently is renewed interest in blood clotting Factor XII as a potential target for
thrombosis inhibition. Historically untargeted, there is little drug information with which to …
thrombosis inhibition. Historically untargeted, there is little drug information with which to …
Pharmacophore filtering and 3D-QSAR in the discovery of new JAK2 inhibitors
Janus kinase 2 (JAK2) plays a crucial role in the patho-mechanism of cardiovascular
pathologies, myeloproliferative disorders and many other diseases. Thus, effective JAK2 …
pathologies, myeloproliferative disorders and many other diseases. Thus, effective JAK2 …
Molecular docking, QPLD, and ADME prediction studies on HIV-1 integrase leads
Abstract HIV-1 integrase (IN) is an important drug target over the years with diverse
therapeutic potential with the objective of designing new chemical entities with enhanced …
therapeutic potential with the objective of designing new chemical entities with enhanced …