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Revisiting Target‐Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter

Advanced Science, EarlyView.
TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin, Zijie Chen, Yurong Li, Meijing Fang, Longji Shen, Yilong Su, Odin Zhang, Qinghan Wang, Qun Su, Jike Wang, Tingjun Hou, Yu Kang   +11 more
wiley   +1 more source

Effective Dynamics of Local Observables for Extended Fermi Gases in the High-Density Regime. [PDF]

Commun Math Phys
Fresta L, Porta M, Schlein B.
europepmc   +1 more source

A DNA-based color image cryptosystem using chaotic maps, spiral mixing and non-linear binary operator. [PDF]

Sci Rep
Bhaya C, Zain M, Singh AK.
europepmc   +1 more source

Secure color image encryption using a fractional-order chaotic PRNG and DNA-level operations. [PDF]

Sci Rep
Yang C, Liu Y, Sun X, Han Q, Zhou D.
europepmc   +1 more source

Suicidal behaviour and suicide mortality in Parkinson's disease: a nationwide register-based cohort study. [PDF]

BMJ Neurol Open
Lindström S, Wolfschlag M, Cedergren Weber G, Ljung H, Håkansson A, Odin P, Berge J.   +6 more
europepmc   +1 more source

Energy-dissipative adaptive-step L1 discretisation for the Caputo time-fractional incompressible magnetohydrodynamic system. [PDF]

Sci Rep
Abidin MZ.
europepmc   +1 more source

SPECT and PET imaging of Alzheimer's disease revisited: from biomarkers to artificial intelligence-based prediction. [PDF]

Ann Nucl Med
Tsougos I, Valotassiou V, Tsivaka D, Satra M, Angelidis G, Papatriantafyllou J, Panagiotidis E, Dardiotis E, Hadjigeorgiou G, Georgoulias P.   +9 more
europepmc   +1 more source

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Pseudo‐differential operator in quaternion space

Mathematical Methods in the Applied Sciences, 2023
This paper introduces the quaternion Schwarz type space, and quaternion linear canonical transform (QLCT) mapping properties are also discussed. Further, the quaternion pseudo‐differential operator (QPDO) associated with QLCT is described. Some of its characteristics, including estimates, boundedness, and integral representation in quaternion Sobolev ...
Manab Kundu, Akhilesh Prasad
exaly   +3 more sources