Results 121 to 130 of about 21,290 (203)

Correction: Retrosynthetic crosstalk between single-step reaction and multi-step planning. [PDF]

J Cheminform
Choe J, Kim H, Chok YT, Gim M, Kang J.
europepmc   +1 more source

Correction: A transformer based generative chemical language AI model for structural elucidation of organic compounds. [PDF]

J Cheminform
Tan X.
europepmc   +1 more source

Dynamic Profiling and Binding Affinity Prediction of NBTI Antibacterials against DNA Gyrase Enzyme by Multidimensional Machine Learning and Molecular Dynamics Simulations

ACS Omega
Maja Kokot, Nikola Minovski
doaj   +1 more source

Open Enzyme Database: a community-wide repository for sharing enzyme data. [PDF]

Nucleic Acids Res
Yuan L, Bianchi DM, Arneson K, Guo B, Lambert S, Stephens C, Wasnik YH, Pond C, Berry MJ, Zhao H.   +9 more
europepmc   +1 more source

Distance phenomena in high-dimensional chemical descriptor spaces : consequences for similarity-based approaches [PDF]

, 2009
Rupp, Matthias, Schneider, Gisbert (Prof. Dr.)   +1 more
core  

Correction: Advancements in thermochemical predictions: a multi-output thermodynamics-informed neural network approach. [PDF]

J Cheminform
Hammad R, Mondal S.
europepmc   +1 more source

SMARTS-RX: a SMARTS-based representation of chemical functions for reactivity analysis. [PDF]

J Cheminform
Kogej T, Kannas C, Genheden S, Caldeweyher E, Kabeshov M.   +4 more
europepmc   +1 more source

QSAR modeling of antiradical and antioxidant activities of flavonoids using electrotopological state (E-State) atom parameters

Open Chemistry, 2007
Ray Supratim, Sengupta Chandana, Roy Kunal   +2 more
doaj   +1 more source

ReactionSeek: LLM-powered literature data mining and knowledge discovery in organic synthesis. [PDF]

Nat Commun
Li J, Li M, Yang Q, Luo S.
europepmc   +1 more source

SERS Cheminformatics: Opportunities for Data-Driven Discovery and Applications. [PDF]

ACS Cent Sci
Tan EX, Nguyen LBT, Jin Y, Lv Y, Phang IY, Ling XY.   +5 more
europepmc   +1 more source