Results 221 to 230 of about 24,906 (269)

Structural Isomer Cumulative molecular fingerprinting method (SIC) for standardizing structural isomeric relationships. [PDF]

Commun Chem
Torigoe T.
europepmc   +1 more source

Editorial: Pharmacokinetics modeling in the Artificial Intelligence Era

Frontiers in Drug Discovery
Simone Brogi, Patric Schyman, Vishal B. Siramshetty   +2 more
doaj   +1 more source

Correction: APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions. [PDF]

J Cheminform
Viesi E, Perricone U, Aloy P, Giugno R.
europepmc   +1 more source

Hydroethanolic extract of Schinus terebinthifolia as a promising source of anti-influenza agents: Phytochemical profiling, cheminformatics, molecular docking and dynamics simulations

Napapuch Nopkuesuk, Anuwatchakij Klamrak, Jaran Nabnueangsap, Jaraspim Narkpuk, Shaikh Shahinur Rahman, Yutthakan Saengkun, Piyapon Janpan, Thananya Soonkum, Poramet Sitthiwong, Nisachon Jangpromma, Sirinan Kulchat, Kiattawee Choowongkomon, Rina Patramanon, Arunrat Chaveerach, Samaporn Teeravechyan, Jureerut Daduang, Sakda Daduang   +16 more
openalex   +1 more source

Toward Explainable Carcinogenicity Prediction: An Integrated Cheminformatics Approach and Consensus Framework for Possibly Carcinogenic Chemicals. [PDF]

J Chem Inf Model
Duy HA, Srisongkram T.
europepmc   +1 more source

Reimagining computational macromolecular modeling: AI-driven approaches. [PDF]

Biophys J
Ozdemir ES, Jang H, Nussinov R, Keskin O, Gursoy A.   +4 more
europepmc   +1 more source

Shinyscreen: mass spectrometry data inspection and quality checking utility. [PDF]

J Cheminform
Kondić T, Elapavalore A, Krier J, Lai A, Taha HM, Narayanan M, Schymanski EL.   +6 more
europepmc   +1 more source

cheminformatics-microservice

Venkata, Chandrasekhar, Sharma, Nisha, Schaub, Jonas, Steinbeck, Christoph, Rajan, Kohulan   +4 more
openalex   +1 more source

Correction: StreaMD: the toolkit for high-throughput molecular dynamics simulations. [PDF]

J Cheminform
Ivanova A, Mokshyna O, Polishchuk P.
europepmc   +1 more source

Searching chemical databases in the pre-history of cheminformatics. [PDF]

J Cheminform
Willett P.
europepmc   +1 more source