Results 91 to 100 of about 24,906 (269)

Challenges and Opportunities in Machine Learning for Light‐Emitting Polymers

Macromolecular Rapid Communications, EarlyView.
The performance of light‐emitting polymers emerges from coupled effects of chemical diversity, morphology, and exciton dynamics across multiple length scales. This Perspective reviews recent design strategies and experimental challenges, and discusses how machine learning can unify descriptors, data, and modeling approaches to efficiently navigate ...
Tian Tian, Yinyin Bao
wiley   +1 more source

GraphReco: Probabilistic Structure Recognition for Chemical Molecules

ChemistryOpen, EarlyView.
Molecule structure images are unfriendly for machine understanding, blocking productivity improvements in chemical data mining, drug discovery, and many other fields. We present a rule‐based probabilistic Optical Chemical Structure Recognition model to explain and tackle the ambiguity challenges in graph assembly.
Haidong Wang, Yuncheng Yu, Jyh‐Charn Liu   +2 more
wiley   +1 more source

Reassessing Interkingdom Horizontal Gene Transfer Suggests Limited Influence on Plant Genomes

Ecology and Evolution
Horizontal gene transfer (HGT) is a well‐established mechanism of genetic innovation in bacteria, but its impact on eukaryotes—and particularly on plants—remains debated.
Kevin Aguirre‐Carvajal, Vinicio Armijos‐Jaramillo   +1 more
doaj   +1 more source

Rational, computer-aided design of multi-target ligands : poster presentation from 6th German Conference on Chemoinformatics, GCC 2010, Goslar, Germany. 7-9 November 2010 [PDF]

, 2011
Over the past two decades the “one drug – one target – one disease” concept became the prevalent paradigm in drug discovery. The main idea of this approach is the identification of a single protein target whose inhibition leads to a successful treatment ...
Achenbach, Janosch, Proschak, Ewgenij
core  

Cheminformatics Python Microservice (CPM): unifying access to open cheminformatics toolkits

, 2023
In recent years, cheminformatics has experienced significant advancements through the development of new open-source software tools based on various cheminformatics programming toolkits. However, adopting these toolkits presents challenges, including proper installation, setup, deployment, and compatibility management.
Venkata Chandrasekhar, Nisha Sharma, Jonas Schaub, Christoph Steinbeck, Kohulan Rajan   +4 more
openaire   +1 more source

From Membrane Composition to Antimicrobial Strategies: Experimental and Computational Approaches to AMP Design and Selectivity

Small, EarlyView.
Antimicrobial peptides (AMPs) are promising candidates for next‐generation antibiotics, acting through mechanisms such as membrane disruption and intracellular targeting. This review examines how variations in bacterial membrane composition critically influence AMP activity.
Paolo Rossetti, Marius F.W. Trollmann, Christina Wichmann, Thomas Gutsmann, Christian Eggeling, Rainer A. Böckmann   +5 more
wiley   +1 more source

The application of chemical similarity measures in an unconventional modeling framework c-RASAR along with dimensionality reduction techniques to a representative hepatotoxicity dataset

Scientific Reports
With the exponential progress in the field of cheminformatics, the conventional modeling approaches have so far been to employ supervised and unsupervised machine learning (ML) and deep learning models, utilizing the standard molecular descriptors, which
Arkaprava Banerjee, Kunal Roy
doaj   +1 more source

Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization

, 2018
Undetected overfitting can occur when there are significant redundancies between training and validation data. We describe AVE, a new measure of training-validation redundancy for ligand-based classification problems that accounts for the similarity ...
Heifets, Abraham, Wallach, Izhar
core   +3 more sources

A Systematic Cheminformatics Analysis of Functional Groups Occurring in Natural Products.

Journal of Natural Products, 2019
The two most striking features that discriminate natural products from synthetic molecules are their characteristic scaffolds and unique functional groups (FGs). In this study we systematically investigate the distribution of FGs in natural products from
P. Ertl, Tim Schuhmann
semanticscholar   +1 more source

Crystallographic fragment screening against SARS‐CoV‐2 nonstructural protein 1 using the F2X‐Entry Screen and a newly developed fragment library

Acta Crystallographica Section D, EarlyView.
Two crystallographic fragment screening campaigns against SARS‐CoV‐2 nonstructural protein 1 resulted in the identification of 21 new hits.Severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) continues to threaten global health. This underpins the need for novel therapeutics against this virus.
Frank Lennartz, Jan Wollenhaupt, Melanie Oelker, Paula Fröling, Uwe Mueller, Anke Deckers, Christoph Grathwol, Stefan Bräse, Nicole Jung, Manfred S. Weiss   +9 more
wiley   +1 more source