Results 51 to 60 of about 31,763 (232)

Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for human serum albumin binding. Q13-59-0008. Molcode Ltd., 2009. [PDF]

, 2020
This QSAR model corresponds to the QMRF Q13-59-0008 "QSAR for human serum albumin binding" from the JRC QSAR Model ...

core   +1 more source

Maximum-likelihood estimation of predictive uncertainty in probabilistic QSAR modeling [PDF]

, 2009
International audienceQuantitative Structure-Activity Relationships (QSAR) models routinely predict biological activities of interest and the resulting predictions are meaningful only if their uncertainty is properly characterized.
Henegar, Adina, Pery, Alexandre R.R., Alexandre Pery, Mombelli, Enrico, Adina Henegar, Enrico Mombelli   +5 more
core   +1 more source

Approaches to predict ligands affinity towards translocator protein TSPO 18 kDa in order to create molecules possessing neuropsychotropic activity

Фармакокинетика и Фармакодинамика, 2019
Predict of anxiolytic activity and affinity for the translocator protein (TSPO), compounds in the 1-arylpyrrolo[1,2-a]pyrazine-3-carboxamide series by QSAR (Quantitative structure-activity relationship) and molecular docking was carried out.
N. M. Baraboshkin, A. S. Pantileev, G. V. Mokrov   +2 more
doaj   +1 more source

Statistical deconvolution of enthalpic energetic contributions to MHC-peptide binding affinity [PDF]

, 2006
Background: MHC Class I molecules present antigenic peptides to cytotoxic T cells, which forms an integral part of the adaptive immune response. Peptides are bound within a groove formed by the MHC heavy chain. Previous approaches to MHC Class I-peptide
Hattotuwagama, C.K., Drew, M.G.B., Moss, David S., Hattotuwagama, C.K., Davies, M.N., Davies, M.N., David S Moss, Drew, M.G.B., Channa K Hattotuwagama, Drew, Michael G.B., Flower, Darren R., Moss, D.S., Matthew N Davies, Hattotuwagama, Channa K., Davies, Matthew N., Michael GB Drew, Darren R Flower, Flower, D.R., Flower, D.R.   +18 more
core   +1 more source

QSAR Analysis of Natural Lupeol Analogs as Antimalarial agents [PDF]

BIO Web of Conferences
Malaria is an infectious disease that affects millions of people caused by Plasmodium parasite. The growing Plasmodium resistance underscores existing antimalarial drugs and necessities novel antimalarial drugs with high efficiency. Lupeol is a naturally
Rajathei David Mary
doaj   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods [PDF]

, 2013
A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure- Activity Relationship (QSAR) models, either using or not using molecular ...
Duce, Celia, Solaro, Roberto, Héberger, Károly, Bertinetto, Carlo   +3 more
core  

Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for relative binding affinity to estrogen receptor. Q13-418a-0021. Molcode Ltd., 2009. [PDF]

, 2020
This QSAR model corresponds to the QMRF Q13-418a-0021 "QSAR for relative binding affinity to estrogen receptor" from the JRC QSAR Model ...

core   +1 more source

QSAR based on hybrid optimal descriptors as a tool to predict antibacterial activity against Staphylococcus aureus

Frontiers in Bioscience-Landmark, 2022
Background: Staphylococcus aureus bacterial infections are still a serious health care problem. Therefore, the development of new drugs for these infections is a constant requirement. Quantitative structure–activity relationship (QSAR) methods can assist
Karel Nesměrák, Andrey Toropov, Ilkay Yildiz   +2 more
doaj   +1 more source

Dual‐Substrate Synergistic Photocatalysis: Exogenous Reagent‐Free Co‐Removal of Phenol and Cr(VI) via Electron‐Donor‐Mediated Redox Coupling over Modified Carbon Nitride

Advanced Science, EarlyView.
An exogenous reagent‐free dual‐substrate strategy harnesses phenol as an intrinsic electron donor to drive synchronous phenol degradation and Cr(VI) reduction over modified carbon nitride. π–π stacking and hydrogen bonding direct electron transfer to the catalyst, enriching photogenerated electrons and accelerating Cr(VI) reduction 6.4‐fold. This waste‐
Xiaoman Zhang, Qiyu Wang, Xiaodan Liu, Shuqi Wan, Cuiwei Du, Qilu Li, Chongfei Yu, Shuying Dong, Xianfa Su, Chun Hu   +9 more
wiley   +1 more source