Results 111 to 120 of about 108,253 (149)

SurroDock: A Deep Learning Surrogate for Accelerated Pre-Docking Ligand Prioritization in Structure-Based Virtual Screening. [PDF]

Int J Mol Sci
Choi J.
europepmc   +1 more source

Integrating Low-Cost xTB Electronic Priors for Predicting Electronic and Excited-State Properties of Organic Conjugated Molecules. [PDF]

Chemphyschem
Zeng M, Huai L, Liu T, Liu Y, Jiang X.
europepmc   +1 more source

Evaluating the Incremental Value of Three-Dimensional Conformer Descriptors for Blood-Brain Barrier Permeability Prediction Using the B3DB Benchmark Dataset. [PDF]

Pharmaceutics
Tiwari S, Mądra-Gackowska K, Gackowski M, Szeleszczuk Ł.   +3 more
europepmc   +1 more source

NMR-AI: An Open Platform for NMR-Enhanced Molecular Representations and Physicochemical Property Prediction. [PDF]

J Chem Inf Model
Pietruś W, Leniak A, Kurczab R.
europepmc   +1 more source

Molecular fingerprints are strong models for peptide function prediction. [PDF]

Bioinformatics
Adamczyk J, Ludynia P, Czech W.
europepmc   +1 more source

Authentication of the Botanical Origins of Curcumae Radix Based on DNA Barcoding and HS-GC-IMS. [PDF]

Rapid Commun Mass Spectrom
Jiang Q, Yin J, Han X, Yong J, Sun R, Liu M, Wang W, Wang Y, Song M, Xiang B, Yu H.   +10 more
europepmc   +1 more source

A decoupled alignment kernel for peptide membrane permeability predictions. [PDF]

J Cheminform
Amirahmadi A, Geylan G, De Maria L, Etminani F, Ohlsson M, Tibo A.   +5 more
europepmc   +1 more source

PolyRapid: automated high-throughput screening of polymers using a computational workflow.

Soft Matter
Smith L, Ericson S, Fantauzzo V, Yong C, Carbone P, Troisi A.   +5 more
europepmc   +1 more source

In Silicon Deciphering Atomic-Scale Structural Units in Peptide Glass. [PDF]

Angew Chem Int Ed Engl
Zhou P, Li G, Zhu X, Huang Z, Mao J, Yuan C, Yan X.   +6 more
europepmc   +1 more source

Preanalytical Workflow Establishment for Reproducible Clinical Blood-Based Infrared Molecular Fingerprinting. [PDF]

Anal Chem
Dietmann KE, Guo G, Aschauer J, Eissa T, Fleischmann F, Žigman M.   +5 more
europepmc   +1 more source