Results 151 to 160 of about 14,133 (217)

IRACEMA: A Database Management System for Bioactive Compounds Obtained and Characterized by Brazilian Researchers. [PDF]

ACS Omega
Lourenço TA, Costa RPO, Melo LFM, Ferreira UA, Alves EHP, Oliveira-Filho LP, Scotti L, Scotti MT, Trossini GHG.   +8 more
europepmc   +1 more source

CBR-db: A Cheminformatic Database for Biochemical Reaction Analysis. [PDF]

ACS Synth Biol
Slocombe L, Millsaps C, Shahjahan MR, Narasimhan K, Walker SI.   +4 more
europepmc   +1 more source

A curated reference database of membrane-permeability annotations for biological dyes. [PDF]

Sci Data
Wang B, Li B, Yuan Z, Lin Y, Peng Z, Cheng X, Zhong B, Luo Y, Dai Y, Ren L, Chen H, Ning L.   +11 more
europepmc   +1 more source

graphpancake: a Python package for representing organic molecules as molecular graphs utilizing electronic structure theory. [PDF]

J Cheminform
Sil S, Maskeri MA, Scheidt KA.
europepmc   +1 more source

Advancing Biochemical Molecule Registration, Representation and Search for New Drug Modalities. [PDF]

J Chem Inf Model
Pinto-Gil K, De Maria L, Noisier AFM, Leung S, Garon A, Frolov A, Chankeshwara SV, Bood M, Brive L, Tomkinson NP, Alvarez-Garcia D, Broddefalk J, Chooi KP, Ingar A, Bolt H, Ghiandoni GM.   +15 more
europepmc   +1 more source

Embrace Open, Collaborative, Discovery-Based Exposomics. [PDF]

Environ Sci Technol
Schymanski EL, Raptopoulou F, Gkanali V, Vermeulen R.   +3 more
europepmc   +1 more source

PairMap2: A Web Application for Intermediate-Molecule Insertion in Relative Binding Free Energy Calculations. [PDF]

Mol Inform
Furui K, Ohue M.
europepmc   +1 more source

Democratizing Artificial Intelligence in Toxicology: Real-World Applications and Automated Computational Workflows. [PDF]

Chem Res Toxicol
Mansouri K, Moreira-Filho JT, S Tieghi R, Kleinstreuer N.   +3 more
europepmc   +1 more source

From QSAR to deep learning: an interpretable comprehensive pipeline with a read-across approach for mutagenicity prediction <i>via</i> the Enalos Cloud Platform. [PDF]

RSC Adv
Varsou DD, Tsoumanis A, Longhin EM, Dusinska M, Mintis DG, Kolokathis PD, Papavasileiou KD, Lynch I, Melagraki G, Afantitis A.   +9 more
europepmc   +1 more source

AI-assisted interpretation of Markush structures in pharmaceutical patents: a review of emerging tools, datasets, and challenges. [PDF]

J Cheminform
Hayes JMU, Olawode EO, Andy A, Ameyaw EE.   +3 more
europepmc   +1 more source