Results 1 to 10 of about 94,628 (218)

Advancing ADMET prediction through multiscale fragment-aware pretraining with MSformer-ADMET. [PDF]

Brief Bioinform
Abstract Absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties are critical determinants of the pharmacokinetic and safety profiles of drug candidates. Accurate and early-stage prediction of ADMET characteristics is essential for reducing late-stage attrition rates, lowering development costs, and accelerating ...
Liu H, Zhu B, Nie S, Li H, Lin Y, Ma T, Shao X, Chen Q, Shen M, Zheng Y, Fan X, Liao J.   +11 more
europepmc   +3 more sources

ADMET Assays on Tecan's LabCD-ADMET System [PDF]

JALA: Journal of the Association for Laboratory Automation, 2003
Screening for ADME/Tox properties of compounds is a key step in the drug development process. Three applications defining such properties, namely Cytochrome P450 Inhibition, Serum Protein Binding and P-glycoprotein Interaction were developed and the performance of each was evaluated on Tecan's LabCD-ADMET System. The LabCD-ADMET System is an automated
Michelle Shea, Shari Ommert, Lance Gleich, Theresa Towle, Howard Haspel, Noa Schmid, Hitesh Jindal, Greg Kellogg, Bruce Carvalho, Michael Contarino, Praveen Bansal   +10 more
openaire   +2 more sources

Novel computational and drug design strategies for inhibition of monkeypox virus and Babesia microti: molecular docking, molecular dynamic simulation and drug design approach by natural compounds

Frontiers in Microbiology, 2023
BackgroundThe alarming increase in tick-borne pathogens such as human Babesia microti is an existential threat to global public health. It is a protozoan parasitic infection transmitted by numerous species of the genus Babesia.
Shopnil Akash, Showkat Ahmad Mir, Sajjat Mahmood, Saddam Hossain, Md. Rezaul Islam, Nobendu Mukerjee, Binata Nayak, Hiba-Allah Nafidi, Yousef A. Bin Jardan, Amare Mekonnen, Mohammed Bourhia   +10 more
doaj   +1 more source

Larvicidal Activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against Malaria Vector Anopheles arabiensis, In Silico ADMET Prediction and Molecular Target Investigation

Molecules, 2020
Malaria, affecting all continents, remains one of the life-threatening diseases introduced by parasites that are transmitted to humans through the bites of infected Anopheles mosquitoes.
Katharigatta N. Venugopala, Pushpalatha Ramachandra, Christophe Tratrat, Raquel M. Gleiser, Subhrajyoti Bhandary, Deepak Chopra, Mohamed A. Morsy, Bandar E. Aldhubiab, Mahesh Attimarad, Anroop B. Nair, Nagaraja Sreeharsha, Rashmi Venugopala, Pran Kishore Deb, Sandeep Chandrashekharappa, Hany Ezzat Khalil, Osama I. Alwassil, Sara Nidal Abed, Yazan A. Bataineh, Ramachandra Palenge, Michelyne Haroun, Shinu Pottathil, Meravanige B. Girish, Sabah H. Akrawi, Viresh Mohanlall   +23 more
doaj   +1 more source

Cyclization of N-acetyl derivative: Novel synthesis – azoles and azines, antimicrobial activities, and computational studies

Heterocyclic Communications, 2022
2-Pyridone is considered as one of the most famous efficient pharmaceutical compounds. Many approaches were discovered to synthesize 2-pyridone. In this present research, chloroacetylation of benzylamine at simple conditions, EtONa/EtCOONa produced N ...
Hamed Eman O., Assy Mohamed G., Ouf Nabil H., Elsayed Doaa A., Abdellattif Magda H.   +4 more
doaj   +1 more source

Utilization of computational methods for the identification of new natural inhibitors of human neutrophil elastase in inflammation therapy

Open Chemistry, 2023
Human neutrophil elastase (HNE) plays a crucial role in causing tissue damage in various chronic and inflammatory disorders, making it a target for treating inflammatory diseases.
Alzain Abdulrahim A., Elbadwi Fatima A., Al-Karmalawy Ahmed A., Elhag Rashid, Osman Wadah, Mothana Ramzi A.   +5 more
doaj   +1 more source

Synthesis, In Silico Studies, Antiprotozoal and Cytotoxic Activities of Quinoline‐Biphenyl Hybrids [PDF]

, 2020
This is the pre-peer reviewed version of the following article: Synthesis, In Silico Studies, Antiprotozoal and Cytotoxic Activities of Quinoline‐Biphenyl Hybrids, which has been published in final form at https://doi.org/10.1002/slct.201903835.
Carda, Miguel, Cardona G, Wilson I, Coa, Juan Carlos, Conesa Milián, Laura, Robledo, Sara M., Upegui Zapata, Yulieth Alexandra, Yepes, Andrés   +6 more
core   +1 more source

Exploring the ethnomycological potential of Lentinus squarrosulus Mont. through GC–MS and chemoinformatics tools

Mycology, 2020
Deciphering the ethnopharmacological importance is one of the prime steps towards understanding the indigenous traditional medicines practised over the centuries.
Reena Roy D, Shivananda Kandagalla, Krishnappa M   +2 more
doaj   +1 more source

Probing the potential of bioactive compounds of millets as an inhibitor for lifestyle diseases: molecular docking and simulation-based approach

Frontiers in Nutrition, 2023
Millets are becoming more popular as a healthy substitute for people with lifestyle disorders. They offer dietary fiber, polyphenols, fatty acids, minerals, vitamins, protein, and antioxidants.
Kajal Nagre, Nirupma Singh, Chandrika Ghoshal, Gitanjali Tandon, Mir Asif Iquebal, Tarsem Nain, Ram Swaroop Bana, Anita Meena   +7 more
doaj   +1 more source

QSAR study for carcinogenicity in a large set of organic compounds [PDF]

, 2012
In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken
Castro, Eduardo Alberto, Comelli, Nieves Carolina, Duchowicz, Pablo Román, Ortiz, Erlinda del Valle   +3 more
core   +2 more sources