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Novel Models for Accurate Estimation of Air–Blood Partitioning: Applications to Individual Compounds and Complex Mixtures of Neutral Organic Compounds
Novel Models for Accurate Estimation of Air–Blood Partitioning: Applications to Individual Compounds and Complex Mixtures of Neutral Organic Compounds
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Novel Models for Accurate Estimation of Air–Blood Partitioning: Applications to Individual Compounds and Complex Mixtures of Neutral Organic Compounds

Aakash, Ahmad ; Kulsoom, Ramsha ; Khan, Saba ; Siddiqui, Musab Saeed ; Nabi, Deedar

Journal of chemical information and modeling, 2023-11, Vol.63 (22), p.7056-7066 [Periódico revisado por pares]

Washington: American Chemical Society

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2
Quantitative Structure–Retention Relationship Models To Support Nontarget High-Resolution Mass Spectrometric Screening of Emerging Contaminants in Environmental Samples
Quantitative Structure–Retention Relationship Models To Support Nontarget High-Resolution Mass Spectrometric Screening of Emerging Contaminants in Environmental Samples
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Quantitative Structure–Retention Relationship Models To Support Nontarget High-Resolution Mass Spectrometric Screening of Emerging Contaminants in Environmental Samples

Aalizadeh, Reza ; Thomaidis, Nikolaos S ; Bletsou, Anna A ; Gago-Ferrero, Pablo

Journal of chemical information and modeling, 2016-07, Vol.56 (7), p.1384-1398 [Periódico revisado por pares]

United States: American Chemical Society

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3
Deep Transferable Compound Representation across Domains and Tasks for Low Data Drug Discovery
Deep Transferable Compound Representation across Domains and Tasks for Low Data Drug Discovery
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Deep Transferable Compound Representation across Domains and Tasks for Low Data Drug Discovery

Abbasi, Karim ; Poso, Antti ; Ghasemi, Jahanbakhsh ; Amanlou, Massoud ; Masoudi-Nejad, Ali

Journal of chemical information and modeling, 2019-11, Vol.59 (11), p.4528-4539 [Periódico revisado por pares]

United States: American Chemical Society

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4
Large-Scale Distributed Training of Transformers for Chemical Fingerprinting
Large-Scale Distributed Training of Transformers for Chemical Fingerprinting
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Large-Scale Distributed Training of Transformers for Chemical Fingerprinting

Abdel-Aty, Hisham ; Gould, Ian R.

Journal of chemical information and modeling, 2022-10, Vol.62 (20), p.4852-4862 [Periódico revisado por pares]

Washington: American Chemical Society

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5
Spatial and Temporal Resolution of the Oxygen-Independent Photoinduced DNA Interstrand Cross-Linking by a Nitroimidazole Derivative
Spatial and Temporal Resolution of the Oxygen-Independent Photoinduced DNA Interstrand Cross-Linking by a Nitroimidazole Derivative
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Spatial and Temporal Resolution of the Oxygen-Independent Photoinduced DNA Interstrand Cross-Linking by a Nitroimidazole Derivative

Abdelgawwad, Abdelazim M. A. ; Monari, Antonio ; Tuñón, Iñaki ; Francés-Monerris, Antonio

Journal of chemical information and modeling, 2022-07, Vol.62 (13), p.3239-3252 [Periódico revisado por pares]

Washington: American Chemical Society

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6
Prediction of New Bioactive Molecules using a Bayesian Belief Network
Prediction of New Bioactive Molecules using a Bayesian Belief Network
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Prediction of New Bioactive Molecules using a Bayesian Belief Network

Abdo, Ammar ; Leclère, Valérie ; Jacques, Philippe ; Salim, Naomie ; Pupin, Maude

Journal of chemical information and modeling, 2014-01, Vol.54 (1), p.30-36 [Periódico revisado por pares]

United States: American Chemical Society

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7
New Fragment Weighting Scheme for the Bayesian Inference Network in Ligand-Based Virtual Screening
New Fragment Weighting Scheme for the Bayesian Inference Network in Ligand-Based Virtual Screening
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New Fragment Weighting Scheme for the Bayesian Inference Network in Ligand-Based Virtual Screening

Abdo, Ammar ; Salim, Naomie

Journal of chemical information and modeling, 2011-01, Vol.51 (1), p.25-32 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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8
AWE-WQ: Fast-Forwarding Molecular Dynamics Using the Accelerated Weighted Ensemble
AWE-WQ: Fast-Forwarding Molecular Dynamics Using the Accelerated Weighted Ensemble
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AWE-WQ: Fast-Forwarding Molecular Dynamics Using the Accelerated Weighted Ensemble

Abdul-Wahid, Badi’ ; Feng, Haoyun ; Rajan, Dinesh ; Costaouec, Ronan ; Darve, Eric ; Thain, Douglas ; Izaguirre, Jesús A

Journal of chemical information and modeling, 2014-10, Vol.54 (10), p.3033-3043 [Periódico revisado por pares]

United States: American Chemical Society

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9
Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach
Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach
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Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach

AbdulHameed, Mohamed Diwan M ; Chaudhury, Sidhartha ; Singh, Narender ; Sun, Hongmao ; Wallqvist, Anders ; Tawa, Gregory J

Journal of chemical information and modeling, 2012-02, Vol.52 (2), p.492-505 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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10
Human Microsomal Prostaglandin E Synthase-1 (mPGES-1) Binding with Inhibitors and the Quantitative Structure−Activity Correlation
Human Microsomal Prostaglandin E Synthase-1 (mPGES-1) Binding with Inhibitors and the Quantitative Structure−Activity Correlation
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Human Microsomal Prostaglandin E Synthase-1 (mPGES-1) Binding with Inhibitors and the Quantitative Structure−Activity Correlation

AbdulHameed, Mohamed Diwan M ; Hamza, Adel ; Liu, Junjun ; Huang, Xiaoqin ; Zhan, Chang-Guo

Journal of chemical information and modeling, 2008-01, Vol.48 (1), p.179-185 [Periódico revisado por pares]

United States: American Chemical Society

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