Results 111 to 120 of about 24,906 (269)
Fr\'echet ChemNet Distance: A metric for generative models for molecules in drug discovery
, 2018 The new wave of successful generative models in machine learning has increased the interest in deep learning driven de novo drug design. However, assessing the performance of such generative models is notoriously difficult.
Hochreiter, Sepp +4 more
core +2 more sources
, 2007 Names are powerful. For example, if you work in a field that has a well-recognized title, it’s easy to talk to non-experts about what you do. Doctors, lawyers, NASCAR drivers, actors, and airline pilots all fall into this category. If, on the other hand, you’re a medicinal chemist - well, you’ve got your work cut out for you.
openaire +1 more source
The Interplay of Multivalence and Amphiphilicity in Antimicrobial Bottle Brush Copolymers
Macromolecular Chemistry and Physics, Volume 227, Issue 2, 29 January 2026.Antimicrobial polymers based on tert‐butyl acrylamide and aminoethyl acrylamide are varied in composition and architecture (bottle brush vs. linear copolymers). Linear copolymers show drastically increased selectivities, which is likely a result of differing self‐assembly behavior, as bottle brushes form strong intramolecular associations limiting ...
Anne‐Catherine Lehnen +10 more
wiley +1 more source
Piperazine Derivatives: A Privileged Scaffold in Modern Synthesis and Medicinal Chemistry
ChemistryOpen, Volume 15, Issue 1, January 2026.Piperazine‐based bioactive molecules represent a versatile class of compounds with broad therapeutic potential. Structural modification of the piperazine scaffold governs key structure–activity relationships, enabling antibacterial, antifungal, antitumor, neuroactive, and anti‐inflammatory activities.
Assel Ten +5 more
wiley +1 more source
In silico generation of novel, drug-like chemical matter using the LSTM neural network
, 2017 The exploration of novel chemical spaces is one of the most important tasks of cheminformatics when supporting the drug discovery process. Properly designed and trained deep neural networks can provide a viable alternative to brute-force de novo ...
Ertl, Peter +3 more
core
, 2008 Some brief notes on and links to presentations from the MCISB / NaCTeM workshop on Chemical Informatics and Data-driven Science, held at the MIB in Manchester, 4th March 2008. Douglas Kell: overview of issues for chemical genomics and systems biology Sophia Ananiadou: Text mining and semantic markup David DeRoure, University of Southampton.
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ChemistryOpen, Volume 15, Issue 1, January 2026.This study investigates the interaction of phenoxazine‐based organic dyads (PO1, PO2, PO4, and PO5) with calf thymus DNA using UV–visible spectroscopy, theoretical HOMO–LUMO analysis, and molecular docking techniques. The results reveal strong DNA‐binding interactions of these dyads, particularly PO5, highlighting their potential in biochemical and ...
Praveen Naik +6 more
wiley +1 more source
Toxicology ReportsThe governing laws mandate animal testing guidelines (TG) to assess the developmental and reproductive toxicity (DART) potential of new and current chemical compounds for the categorization, hazard identification, and labeling.
Sapna Kumari Pandey, Kunal Roy
doaj +1 more source
ChemistryOpen, Volume 15, Issue 1, January 2026.A targeted drug discovery pipeline identified novel copper‐nanocatalyzed carbonyl‐functionalized triazoles as potent breast cancer therapeutics (selectivity index up to 4.44). Lead compounds (3i, 3j) induced apoptosis in breast cancer cells (MCF‐7) by modulating BAX/BCL2, causing reactive oxygen species (ROS)‐mediated glutathione (GSH) depletion ...
Joydip Mondal +10 more
wiley +1 more source