PMID- 38294781
OWN - NLM
STAT- MEDLINE
DCOM- 20240214
LR  - 20240214
IS  - 1549-960X (Electronic)
IS  - 1549-9596 (Linking)
VI  - 64
IP  - 3
DP  - 2024 Feb 12
TI  - Creation of Polymer Datasets with Targeted Backbones for Screening of 
      High-Performance Membranes for Gas Separation.
PG  - 638-652
LID - 10.1021/acs.jcim.3c01232 [doi]
AB  - A simple approach was developed to computationally construct a polymer dataset by 
      combining simplified molecular-input line-entry system (SMILES) strings of a 
      targeted polymer backbone and a variety of molecular fragments. This method was 
      used to create 14 polymer datasets by combining seven polymer backbones and 
      molecules from two large molecular datasets (MOSES and QM9). Polymer backbones 
      that were studied include four polydimethylsiloxane (PDMS) based backbones, 
      poly(ethylene oxide) (PEO), poly(allyl glycidyl ether) (PAGE), and 
      polyphosphazene (PPZ). The generated polymer datasets can be used for various 
      cheminformatics tasks, including high-throughput screening for gas permeability 
      and selectivity. This study utilized machine learning (ML) models to screen the 
      polymers for CO(2)/CH(4) and CO(2)/N(2) gas separation using membranes. Several 
      polymers of interest were identified. The results highlight that employing an ML 
      model fitted to polymer selectivities leads to higher accuracy in predicting 
      polymer selectivity compared to using the ratio of predicted permeabilities.
FAU - Tiwari, Surya Prakash
AU  - Tiwari SP
AUID- ORCID: 0000-0003-0246-4071
AD  - National Energy Technology Laboratory, 626 Cochran Mill Road, Pittsburgh, 
      Pennsylvania 15236, United States.
AD  - NETL Support Contractor, 626 Cochran Mill Road, Pittsburgh, Pennsylvania 15236, 
      United States.
FAU - Shi, Wei
AU  - Shi W
AUID- ORCID: 0000-0002-7295-9443
AD  - National Energy Technology Laboratory, 626 Cochran Mill Road, Pittsburgh, 
      Pennsylvania 15236, United States.
FAU - Budhathoki, Samir
AU  - Budhathoki S
AD  - National Energy Technology Laboratory, 626 Cochran Mill Road, Pittsburgh, 
      Pennsylvania 15236, United States.
AD  - NETL Support Contractor, 626 Cochran Mill Road, Pittsburgh, Pennsylvania 15236, 
      United States.
FAU - Baker, James
AU  - Baker J
AD  - National Energy Technology Laboratory, 626 Cochran Mill Road, Pittsburgh, 
      Pennsylvania 15236, United States.
AD  - NETL Support Contractor, 626 Cochran Mill Road, Pittsburgh, Pennsylvania 15236, 
      United States.
FAU - Sekizkardes, Ali K
AU  - Sekizkardes AK
AUID- ORCID: 0000-0001-5750-0776
AD  - National Energy Technology Laboratory, 626 Cochran Mill Road, Pittsburgh, 
      Pennsylvania 15236, United States.
AD  - NETL Support Contractor, 626 Cochran Mill Road, Pittsburgh, Pennsylvania 15236, 
      United States.
FAU - Zhu, Lingxiang
AU  - Zhu L
AUID- ORCID: 0000-0001-6077-9579
AD  - National Energy Technology Laboratory, 626 Cochran Mill Road, Pittsburgh, 
      Pennsylvania 15236, United States.
AD  - NETL Support Contractor, 626 Cochran Mill Road, Pittsburgh, Pennsylvania 15236, 
      United States.
FAU - Kusuma, Victor A
AU  - Kusuma VA
AUID- ORCID: 0000-0002-7881-4536
AD  - National Energy Technology Laboratory, 626 Cochran Mill Road, Pittsburgh, 
      Pennsylvania 15236, United States.
AD  - NETL Support Contractor, 626 Cochran Mill Road, Pittsburgh, Pennsylvania 15236, 
      United States.
FAU - Hopkinson, David P
AU  - Hopkinson DP
AD  - National Energy Technology Laboratory, 626 Cochran Mill Road, Pittsburgh, 
      Pennsylvania 15236, United States.
FAU - Steckel, Janice A
AU  - Steckel JA
AUID- ORCID: 0000-0001-9244-3359
AD  - National Energy Technology Laboratory, 626 Cochran Mill Road, Pittsburgh, 
      Pennsylvania 15236, United States.
LA  - eng
PT  - Journal Article
DEP - 20240131
PL  - United States
TA  - J Chem Inf Model
JT  - Journal of chemical information and modeling
JID - 101230060
RN  - 142M471B3J (Carbon Dioxide)
RN  - 0 (Polymers)
RN  - 3WJQ0SDW1A (Polyethylene Glycols)
SB  - IM
MH  - *Carbon Dioxide
MH  - *Polymers
MH  - Polyethylene Glycols
MH  - Cheminformatics
MH  - High-Throughput Screening Assays
EDAT- 2024/01/31 12:43
MHDA- 2024/02/12 15:42
CRDT- 2024/01/31 11:33
PHST- 2024/02/12 15:42 [medline]
PHST- 2024/01/31 12:43 [pubmed]
PHST- 2024/01/31 11:33 [entrez]
AID - 10.1021/acs.jcim.3c01232 [doi]
PST - ppublish
SO  - J Chem Inf Model. 2024 Feb 12;64(3):638-652. doi: 10.1021/acs.jcim.3c01232. Epub 
      2024 Jan 31.