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Structure-based discovery of a specific SHP2 inhibitor with … 1 Apr 2022 · Structure-based discovery of a specific SHP2 inhibitor with enhanced blood–brain barrier penetration from PubChem database
Exploring the mechanism of PPCPs on human metabolic … 1 Feb 2025 · The DAVID database was then utilized to perform GO and KEGG enrichment analysis on the core targets. Finally, we used the PubChem database, AlphaFold 3, PyMOL, …
Cysteinome: The first comprehensive database for proteins with ... 23 Sep 2016 · Therefore, a comprehensive database with an analysis system dedicated to proteins with targetable cysteine can be very useful. In the present work, we developed …
Accurate machine learning models based on small dataset of … 1 Dec 2021 · A large database is desired for machine learning (ML) technology to make accurate predictions of materials physicochemical properties based on their m…
PubChem applications in drug discovery: a bibliometric analysis 1 Nov 2014 · PubChem supports drug discovery in many aspects such as lead identification and optimization, compound–target profiling, polypharmacology studies and unknown chemical …
PubChem Protein, Gene, Pathway, and Taxonomy Data 15 Jun 2022 · Database PubChem Protein, Gene, Pathway, and Taxonomy Data Collections: Bridging Biology and Chemistry through Target-Centric Views of PubChem Data Sunghwan …
Deep cross-modal learning between tandem mass spectrometry … 1 Feb 2025 · These results highlight the remarkable performance of our model in both the Metabolite Database and PubChem retrieval. Evaluation on External Datasets. To verify the …
PubChem - an overview | ScienceDirect Topics PubChem is the largest open-source chemistry database and hence is an important database when it comes in terms of drug discovery since it contains active chemical substances from a …
Data driven analysis of aromatase inhibitors through machine … 15 Jan 2024 · Over 5000 compounds were extracted from PubChem database and their biological activity was predicted. Further, library generation was also done using reference compounds …
PubChem: Integrated Platform of Small Molecules and Biological ... 1 Jan 2008 · PubChem contents include more than: 1000 bioassays, 28 million bioassay test outcomes, 40 million substance contributed descriptions, and 19 million unique compound …