Patrick McCabe

university of cambridge

22H指数

56论文数

2.5W被引数

收录论文 15

发表时间

Quantifying Molecular Flexibility Using Crystallographically Accessible Conformational Space 利用晶体学可达构象空间量化分子柔韧性

Journal of Chemical Information and Modeling

IF5.3

2026-02-01

PREAI

McCabe, Patrick; Cole, Jason C.

Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations 应用原子神经网络将构象体集合偏向生物活性构象

JOURNAL OF CHEMINFORMATICS

IF5.7

2023-12-21

OAAI

Baillif, Benoit; Cole, Jason; Giangreco, Ilenia; Mccabe, Patrick; Bender, Andreas

Deep generative models for 3D molecular structure

CURRENT OPINION IN STRUCTURAL BIOLOGY

IF7

2023-06-01

OAAI

Baillif, Benoit; Cole, Jason; McCabe, Patrick; Bender, Andreas

Knowledge-Based Conformer Generation Using the Cambridge Structural Database

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2018-02-09

OAAI

Cole, Jason C.; Korb, Oliver; McCabe, Patrick; Read, Murray G.; Taylor, Robin

Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation

FARADAY DISCUSSIONS

IF3.1

2018-01-01

OAAI

Iuzzolino, Luca; McCabe, Patrick; Price, Sarah L.; Brandenburg, Jan Gerit

Use of Crystal Structure Informatics for Defining the Conformational Space Needed for Predicting Crystal Structures of Pharmaceutical Molecules

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2017-09-25

OAAI

Iuzzolino, Luca; Reilly, Anthony M.; McCabe, Patrick; Price, Sarah L.

Knowledge-Based Optimization of Molecular Geometries Using Crystal Structures

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2016-03-30

PREAI

Cole, Jason C.; Groom, Colin R.; Korb, Oliver; McCabe, Patrick; Shields, Gregory P.

Knowledge-Based Libraries for Predicting the Geometric Preferences of Drug like Molecules

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2014-08-19

OAAI

Taylor, Robin; Cole, Jason; Korb, Oliver; McCabe, Patrick

Kernel Density Estimation Applied to Bond Length, Bond Angle, and Torsion Angle Distributions

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2014-05-02

PREAI

McCabe, Patrick; Korb, Oliver; Cole, Jason

The Ensemble Performance Index: An Improved Measure for Assessing Ensemble Pose Prediction Performance

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2011-10-21

PREAI

Korb, Oliver; McCabe, Patrick; Cole, Jason

Nearside-farside analysis of differential cross sections using Jacobi functions of the first and second kinds:: Application to Ar+N2 rotationally inelastic scattering

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2001-03-22

PREAI

McCabe, P; Connor, JNL; Sokolovski, D

Nearside-farside analysis of differential cross sections:: Ar+N2 rotationally inelastic scattering using associated Legendre functions of the first and second kinds

JOURNAL OF CHEMICAL PHYSICS

IF3.1

1998-04-08

OAAI

McCabe, P; Connor, JNL; Sokolovski, D

Quantum scattering studies of spin-orbit effects in the C1(2P)+HCl+HCl→ClH+Cl2P) reaction

FARADAY DISCUSSIONS

IF3.1

1998-01-01

PREAI

Schatz, GC; McCabe, P; Connor, JNL

Nearside farside analysis of differential cross sections: Diffraction and rainbow scattering in atom-atom and atom-molecule rotationally inelastic sudden collisions

JOURNAL OF CHEMICAL PHYSICS

IF3.1

1996-02-08

PREAI

McCabe, P; Connor, JNL

Data-Driven Generation of Conformational Ensembles and Ternary Complexes for PROTAC and Other Chimera Systems 数据驱动的构象集合和三元复合物的生成，用于PROTAC及其他嵌合系统

Journal of Chemical Information and Modeling

IF5.3

PREAI

Fabio Montisci; Laura Friggeri; Kepa K. Burusco-Goni; Patrick McCabe; Bojana Popovic; Jason C. Cole

研究方向