Results 21 to 30 of about 14,124,181 (261)

Computer Aided Aroma Design. I. Molecular knowledge framework [PDF]

, 2008
Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties ...
Nacef, Salif, Joulia, Xavier, Korichi, Mourad, Floquet, Pascal, Gerbaud, Vincent, Meniai, A.-Hassan   +5 more
core   +1 more source

Motif2Mol: Prediction of New Active Compounds Based on Sequence Motifs of Ligand Binding Sites in Proteins Using a Biochemical Language Model

Biomolecules, 2023
In drug design, the prediction of new active compounds from protein sequence data has only been attempted in a few studies thus far. This prediction task is principally challenging because global protein sequence similarity has strong evolutional and ...
Atsushi Yoshimori, Jürgen Bajorath
doaj   +1 more source

Requests from Companies and Requirements for Design Education in Brazil: where do they meet? [PDF]

, 2018
In this paper, we study what companies request from applicants for graphic design positions in Brazil. Based on a document analysis of 371 job advertisements, we uncover 35 different types of requests which we structure in terms of (1) Design ...
Person, Oscar, Tonetto, Leandro Miletto, Rech Mandelli, Roberta, Leandro Miletto Tonetto, Tonetto, Leandro, Mandelli, Roberta Rech, Nicoletti Dziobczenski, Paulo, Roberta Rech Mandelli, Dziobczenski, Paulo Roberto Nicoletti, Paulo Roberto Nicoletti Dziobczenski, Oscar Person   +10 more
core   +1 more source

An Inverse QSAR Method Based on Linear Regression and Integer Programming

Frontiers in Bioscience-Landmark, 2022
Background: Drug design is one of the important applications of biological science. Extensive studies have been done on computer-aided drug design based on inverse quantitative structure activity relationship (inverse QSAR), which is to infer chemical ...
Jianshen Zhu, Naveed Ahmed Azam, Kazuya Haraguchi, Liang Zhao, Hiroshi Nagamochi, Tatsuya Akutsu   +5 more
doaj   +1 more source

A Bayesian method for concurrently designing molecules and synthetic reaction networks

Science and Technology of Advanced Materials: Methods, 2023
In the last few years, de novo molecular design using machine learning has made great technical progress but there are still challenges to be overcome in their practical applications.
Qi Zhang, Chang Liu, Stephen Wu, Yoshihiro Hayashi, Ryo Yoshida   +4 more
doaj   +1 more source

Determinant moments for the design management occurrence in fashion industry [PDF]

, 2018
Design management has occupied a privileged place in debates related to the field of design and innovation in fashion industry. The apparel industry, in particular, presents a dynamic character, requiring constant updates on raw materials, changes in ...
Libânio, Cláudia de Souza, Amaral, Fernando Goncalves, Migowski, Sérgio Almeida, Fernando Gonçalves Amaral, Sérgio Almeida Migowski, Cláudia de Souza Libânio   +5 more
core   +1 more source

Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach [PDF]

, 2023
Inverse molecular design allows optimization of molecules in chemical space and is promising for accelerating the development of functional molecules and materials.
Takafumi, Shiraogawa, Jun-ya, Hasegawa
core   +2 more sources

Redox-Responsive π-Conjugated Prodrug Nanoassemblies for Cancer Chemotherapy

Pharmaceutics
Background: Redox-responsive prodrug nanoassemblies (NAs) have been extensively utilized in precise cancer therapy. But there is no research shedding light on the impacts of the π–π stacking interactions on the self-assembly capacity of redox-responsive ...
Shuwei Liu, Liuhui Chen, Hongyuan Zhang, Yuequan Wang, Cong Luo   +4 more
doaj   +1 more source

Current Challenges on the Alkaline Stability of Anion Exchange Membranes for Fuel Cells

ChemElectroChem, 2023
Anion exchange membranes (AEMs), which consist of positively charged groups, not only allow the directional transport of OH− but can also separate anode and cathode reactions.
Dr. Fei Xu, Yanting Li, Prof. Jianning Ding, Prof. Bencai Lin   +3 more
doaj   +1 more source

Precisely Tailoring Molecular Structure of Doxorubicin Prodrugs to Enable Stable Nanoassembly, Rapid Activation, and Potent Antitumor Effect

Pharmaceutics
Background: Achieving a balance between stable drug loading/delivery and on-demand drug activation/release at the target sites remains a significant challenge for nanomedicines.
Chengcheng Feng, Yuting Wang, Jiaxu Xu, Yanzi Zheng, Wenhu Zhou, Yuequan Wang, Cong Luo   +6 more
doaj   +1 more source