Artificial intelligence in small molecule drug discovery from 2018 to 2023: Does it really work?
Q Lv, F Zhou, X Liu, L Zhi - Bioorganic Chemistry, 2023 - Elsevier
Utilizing artificial intelligence (AI) in drug design represents an advanced approach for
identifying targets and develo** new drugs. Integrating AI techniques significantly reduces …
identifying targets and develo** new drugs. Integrating AI techniques significantly reduces …
Molecular spectroscopy evidence of 1, 3, 5-tris (4-carboxyphenyl) benzene binding to DNA: anticancer potential along with the comparative binding profile of …
One of medicinal chemistry's top priorities is the discovery of new molecules with anticancer
potential. Compounds that interact with DNA are an intriguing family of chemotherapeutic …
potential. Compounds that interact with DNA are an intriguing family of chemotherapeutic …
Synthesis of new pyridine-thiazolidin-4-one and pyridine-pyrazole-thiazolidin-4-one conjugates: Molecular modelling and docking as antimicrobial agents
A series of new functionalized pyridine-thiazolidin-4-one and pyridine-pyrazole-thiazolidin-4-
one conjugates was synthesized. The DFT/B3LYP approach revealed that the synthesized …
one conjugates was synthesized. The DFT/B3LYP approach revealed that the synthesized …
Deep learning and structure-based virtual screening for drug discovery against NEK7: a novel target for the treatment of cancer
NIMA-related kinase7 (NEK7) plays a multifunctional role in cell division and NLRP3
inflammasone activation. A typical expression or any mutation in the genetic makeup of …
inflammasone activation. A typical expression or any mutation in the genetic makeup of …
Computational investigation of 1, 3, 4 oxadiazole derivatives as lead inhibitors of VEGFR 2 in comparison with EGFR: Density functional theory, molecular docking and …
Vascular endothelial growth factor (VEGF) is an angiogenic factor involved in tumor growth
and metastasis. Gremlin has been proposed as a novel therapeutic pathway for the …
and metastasis. Gremlin has been proposed as a novel therapeutic pathway for the …
[HTML][HTML] Target identification by structure-based computational approaches: Recent advances and perspectives
S De Vita, MG Chini, G Bifulco, G Lauro - Bioorganic & Medicinal Chemistry …, 2023 - Elsevier
The use of computational techniques in the early stages of drug discovery has recently
experienced a boost, especially in the target identification step. Finding the biological …
experienced a boost, especially in the target identification step. Finding the biological …
Structure-based drug design, molecular dynamics simulation, ADMET, and quantum chemical studies of some thiazolinones targeting influenza neuraminidase
The genetic mutability of the influenza virus leads to the existence of drug-resistant strains
which is dangerous, particularly with the lingering coronavirus disease (COVID-19). This …
which is dangerous, particularly with the lingering coronavirus disease (COVID-19). This …
Phytochemical Investigation of Three Cystoseira Species and Their Larvicidal Activity Supported with In Silico Studies
Culex pipiens mosquitoes are transmitters of many viruses and are associated with the
transmission of many diseases, such as filariasis and avian malaria, that have a high rate of …
transmission of many diseases, such as filariasis and avian malaria, that have a high rate of …
Revisiting the inhibitory potential of protein kinase inhibitors against NEK7 protein via comprehensive computational investigations
The NEK7 protein is required for spindle formation, cell division, and the activation of the
NLRP3 inflammasome receptor. The aberrant expression of NEK7 has been implicated to …
NLRP3 inflammasome receptor. The aberrant expression of NEK7 has been implicated to …
Synthesis, molecular modeling, and anticancer activity of new thiophene and thiophene-pyrazole analogues incorporating benzene-sulfonamide moiety as carbonic …
Two series of new substituted thiophene and their corresponding thiophene-pyrazole
analogues-based benzene-sulfonamide were synthesized and characterized by various …
analogues-based benzene-sulfonamide were synthesized and characterized by various …