Results 281 to 290 of about 34,759 (340)

Machine Learning Prediction of Transthyretin Binding for Thyroid Hormone Transport Disruption for Chemical Risk Assessment. [PDF]

Toxics
Hou S, Ji C, Reh CM, Ruiz P.
europepmc   +1 more source

Integrative deep learning strategies to enhance early-stage drug discovery: optimizing computational structure-activity modeling for pharmacotherapeutic innovation. [PDF]

J Pharm Pharm Sci
Rezazi S, Si-Moussa C, Hanini S.
europepmc   +1 more source

Explainable Bidirectional Long Short-Term Memory Networks Learn Chemistry from SMILES for Predicting Toxicity of Androgen and Estrogen Receptor Chemicals. [PDF]

ACS Omega
Cutropia F, Mastrolorito F, Gambacorta N, Togo MV, Amenduni V, Belgiovine V, Tondo AR, Siragusa L, Trisciuzzi D, Ciriaco F, Amoroso N, Nicolotti O.   +11 more
europepmc   +1 more source

Optimized Structure of four ligands Frontier Molecular Orbitals and Chemical Reactivity Descriptors.

Abu Yousuf Hossin (20649059), Md Naziur Rahman (22772770), Md Mahabub Hasan (20649056), Ansarul Karim (22772773), Shyikh Ahmed Alif (22772776), Naziat Nayel Arshi (22772779), Shammi Jahan (22772782), Ajoy Kumer (9352503)   +7 more
openalex   +1 more source

Predicting affinity and potency of new psychoactive substances at cannabinoid 1 receptor with explainable artificial intelligence. [PDF]

Front Pharmacol
Schöning V, Alluisetti G, Grafinger KE, Pasin D, Stove CP, Gréen H, Weinmann W, Hammann F.   +7 more
europepmc   +1 more source

Quantitative prediction of siRNA complexation by ionizable drugs enables their codelivery in nanoparticles. [PDF]

Sci Adv
Slaughter KV, Dang M, Donders EN, Cheng AH, Tom G, Li XO, Han S, Chiu ESY, Roland O, Aspuru-Guzik A, Shoichet MS.   +10 more
europepmc   +1 more source

Stereo Signature Molecular Descriptor

Journal of Chemical Information and Modeling, 2013
We present an algorithm to compute molecular graph descriptors considering the stereochemistry of the molecular structure based on our previously introduced signature molecular descriptor. The algorithm can generate two types of descriptors, one which is compliant with the Cahn-Ingold-Prelog priority rules, including complex stereochemistry structures ...
Carbonell, Pablo, Carlsson, Lars, Faulon, Jean-Loup   +2 more
openaire   +5 more sources

A novel molecular descriptor selection method in QSAR classification model based on weighted penalized logistic regression

Journal of Chemometrics, 2017
Molecular descriptor selection is a pivotal tool for quantitative structure–activity relationship modeling. This paper proposes a novel molecular descriptor selection method on the basis of taking into account the information of the group type that the ...
Zakariya Yahya Algamal, Muhammad Hisyam Lee   +1 more
exaly   +2 more sources

Notes on quantitative structure‐properties relationships (QSPR) part 2: The role of the number of atoms as a molecular descriptor [PDF]

Journal of Computational Chemistry, 2009
Ramon Carbö-D̈Orca
exaly   +2 more sources