Results 41 to 50 of about 25,271,406 (229)
Molecular graphs and entropy based QSPR analysis of drugs by using machine learning
Discover ComputingThis research article explores the significance of molecular characteristics and structural design of sulfur (SVI)\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy ...
W. Ahmed +5 more
semanticscholar +1 more source
AI in chemical engineering: From promise to practice
AIChE Journal, EarlyView.Abstract Artificial intelligence (AI) in chemical engineering has moved from promise to practice: physics‐aware (gray‐box) models are gaining traction, reinforcement learning complements model predictive control (MPC), and generative AI powers documentation, digitization, and safety workflows.
Jia Wei Chew +4 more
wiley +1 more source
Quantitative Structure-Property Relationships for Predicting the Retention Indices of Fragrances on Stationary Phases of Different Polarity [PDF]
, 2017 El objetivo de este trabajo fue el desarrollo de relaciones cuantitativas estructura–propiedad predictivas para el modelado de índices de retención (I) de fragancias, medidas en tres fases estacionarias de diferente polaridad: DB–225MS, HP5–MS y HP–1. Se
Duchowicz, Pablo Román +3 more
core +1 more source
Advanced Intelligent Discovery, EarlyView.This study applies QSAR‐based new approach methodologies to 90 synthetic tattoo and permanent makeup pigments, revealing systemic links between their physicochemical properties and absorption, distribution, metabolism, and elimination profiles. The correlation‐driven analysis using SwissADME, ChemBCPP, and principal component analysis uncovers insights
Girija Bansod +10 more
wiley +1 more source
Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design [PDF]
, 2014 The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays an important role in rational design.
Reiher, Markus, Weymuth, Thomas
core +1 more source
International Journal of Quantum Chemistry, 2023 In this study, various beta‐blocker drugs used for heart disease were analyzed, and their degree‐based topological indices derived from the M‐polynomial were calculated.
Mehri Hasani, Masoud Ghods
semanticscholar +1 more source
Advanced Intelligent Discovery, EarlyView.Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi +2 more
wiley +1 more source
How the parts organize in the whole : a top-downview of molecular descriptors and properties for QSARand drug design [PDF]
, 2008 Sometimes the complexity of a system, or the properties derived from it, do depend neither on the individual characteristics of the components of the system nor on the nature of the physical forces that hold them together.
Estrada, Ernesto +1 more
core +1 more source
Biotechnology and Bioengineering, EarlyView.ABSTRACT Polysorbate‐degrading host cell proteins (HCPs) represent a critical challenge in the manufacturing of monoclonal antibody therapeutics due to their potential to persist during downstream processing. While their enzymatic activity has been characterized, the role of direct HCP‐mAb interactions, particularly those involving polysorbate ...
Melanie Maier +3 more
wiley +1 more source