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收录论文 18

发表时间

Predicting protein network topology clusters from chemical structure using deep learning

JOURNAL OF CHEMINFORMATICS

IF5.7

2022-07-15

OAAI

Sreenivasan, Akshai P.; Harrison, Philip J.; Schaal, Wesley; Matuszewski, Damian J.; Kultima, Kim; Spjuth, Ola

Predicting target profiles with confidence as a service using docking scores

JOURNAL OF CHEMINFORMATICS

IF5.7

2020-10-15

OAAI

Ahmed, Laeeq; Alogheli, Hiba; McShane, Staffan Arvidsson; Alvarsson, Jonathan; Berg, Arvid; Larsson, Anders; Schaal, Wesley; Laure, Erwin; Spjuth, Ola

Rapid Increase in Carriage Rates of Enterobacteriaceae Producing Extended-Spectrum β-Lactamases in Healthy Preschool Children, Sweden

EMERGING INFECTIOUS DISEASES

IF6.6

2018-10-01

OAAI

Kaarme, Johan; Riedel, Hilde; Schaal, Wesley; Yin, Hong; Neveus, Tryggve; Melhus, Asa

Tracking the NGS revolution: managing life science research on shared high-performance computing clusters

GIGASCIENCE

IF3.9

2018-04-05

OAAI

Dahlo, Martin; Scofield, Douglas G.; Schaal, Wesley; Spjuth, Ola

A confidence predictor for logD using conformal regression and a support-vector machine

JOURNAL OF CHEMINFORMATICS

IF5.7

2018-04-03

OAAI

Lapins, Maris; Arvidsson, Staffan; Lampa, Samuel; Berg, Arvid; Schaal, Wesley; Alvarsson, Jonathan; Spjuth, Ola

Efficient iterative virtual screening with Apache Spark and conformal prediction

JOURNAL OF CHEMINFORMATICS

IF5.7

2018-03-01

OAAI

Ahmed, Laeeq; Georgiev, Valentin; Capuccini, Marco; Toor, Salman; Schaal, Wesley; Laure, Erwin; Spjuth, Ola

High frequency of silver resistance genes in invasive isolates of Enterobacter and Klebsiella species

JOURNAL OF HOSPITAL INFECTION

IF3.1

2017-07-01

PREAI

Sutterlin, S.; Dahlo, M.; Tellgren-Roth, C.; Schaal, W.; Melhus, A.

Large-scale virtual screening on public cloud resources with Apache Spark

JOURNAL OF CHEMINFORMATICS

IF5.7

2017-03-06

OAAI

Capuccini, Marco; Ahmed, Laeeq; Schaal, Wesley; Laure, Erwin; Spjuth, Ola

Docking of Macrocycles: Comparing Rigid and Flexible Docking in Glide

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2017-02-02

OAAI

Alogheli, Hiba; Olanders, Gustav; Schaal, Wesley; Brandt, Peter; Karlen, Anders

Large-scale ligand-based predictive modelling using support vector machines

JOURNAL OF CHEMINFORMATICS

IF5.7

2016-08-10

OAAI

Alvarsson, Jonathan; Lampa, Samuel; Schaal, Wesley; Andersson, Claes; Wikberg, Jarl E. S.; Spjuth, Ola

Toward a Benchmarking Data Set Able to Evaluate Ligand- and Structure-based Virtual Screening Using Public HTS Data

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2015-01-28

PREAI

Lindh, Martin; Svensson, Fredrik; Schaal, Wesley; Zhang, Jin; Skold, Christian; Brandt, Peter; Karlen, Anders

Improved CoMFA modeling by optimization of settings

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2005-11-03

PREAI

Peterson, SD; Schaal, W; Karlén, A

Cyclic sulfamide HIV-1 protease inhibitors, with sidechains spanning from P2/P2′ to P1/P1′

BIOORGANIC & MEDICINAL CHEMISTRY

IF3

2005-02-01

PREAI

Ax, A; Schaal, W; Vrang, L; Samuelsson, B; Hallberg, A; Karlén, A

Relationships between structure and interaction kinetics for HIV-1 protease inhibitors

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2002-10-25

134

PREAI

Markgren, PO; Schaal, W; Hämäläinen, M; Karlén, A; Hallberg, A; Samuelsson, B; Danielson, UH

Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors (vol 44, pg 156, 2001).

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2002-01-08

OAAI

Schaal, W; Karlsson, A; Ahlsén, G; Lindberg, J; Andersson, HO; Danielson, UH; Classon, B; Unge, T; Samuelsson, B; Hultén, J; Hallberg, A; Karlén, A

Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2000-12-16

107

PREAI

Schaal, W; Karlsson, A; Ahlsén, G; Lindberg, J; Andersson, HO; Danielson, UH; Classon, B; Unge, T; Samuelsson, B; Hultén, J; Hallberg, A; Karlén, A

Inhibitors of the C2-symmetric HIV-1 protease:: Nonsymmetric binding of a symmetric cyclic sulfamide with ketoxime groups in the P2/P2′ side chains

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

1999-09-14

PREAI

Hultén, J; Andersson, HO; Schaal, W; Danielson, HU; Classon, B; Kvarnström, I; Karlén, A; Unge, T; Samuelsson, B; Hallberg, A

Unexpected binding mode of a cyclic sulfamide HIV-1 protease inhibitor

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

1997-03-14

144

PREAI

Backbro, K; Lowgren, S; Osterlund, K; Atepo, J; Unge, T; Hulten, J; Bonham, NM; Schaal, W; Karlen, A; Hallberg, A

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