Results 131 to 140 of about 12,214 (208)

Journal of Cheminformatics, ORCID, and GitHub [PDF]

Journal of Cheminformatics, 2019
Egon L. Willighagen, Nina Jeliazkova, Rajarshi Guha   +2 more
openaire   +4 more sources

The Computational Revolution in Natural Product Research: A Data-Driven Roadmap for Next-Generation Drug Development. [PDF]

Biology (Basel)
Ang MY, Choo SW.
europepmc   +1 more source

Structural characteristics and evolutionary trajectories of knowledge recombination in the field of AI-driven drug discovery. [PDF]

Sci Rep
Xiao J, Li T, Luan Y, Chen 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

QSAR and scaffold-based optimization of HMGR inhibitors using cheminformatics and machine learning. [PDF]

Front Bioinform
Antony P, Baby B, Vijayan R.
europepmc   +1 more source

ProQSAR: A modular and reproducible framework for small-data QSAR modeling with fit-and-use models. [PDF]

J Cheminform
Phan TM, Phan TL, Van-Nguyen PC, Le LHS, To VT, Truong TN, Merkle D, Stadler PF.   +7 more
europepmc   +1 more source

The (r)evolution of chemical space and molecular modeling: a time-resolved perspective. [PDF]

J Comput Aided Mol Des
Del Moral-Morales A, Feitosa FL, Andrade CH, Medina-Franco JL.   +3 more
europepmc   +1 more source

Foundation and Multimodal Models for Drug Discovery in Molecular Informatics: Principles, Evaluation, and Practical Guidance. [PDF]

Mol Inform
Pastore EP, De Rango F.
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

Correction: Enhanced Thompson sampling by roulette wheel selection for screening ultralarge combinatorial libraries. [PDF]

J Cheminform
Zhao H, Nittinger E, Yu MA, Gathiaka S, Walters WP, Tyrchan C.   +5 more
europepmc   +1 more source